1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methyl dihydrogen phosphate;1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methyl dihydrogen phosphate

C50H50Cl6F4N12O20P4 — CID 159816049

IUPAC1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methyl dihydrogen phosphate;1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methyl dihydrogen phosphate
SMILESCc1ccc(NC(=O)c2cc(F)n(C(C)OP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cc(F)n(COP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)c(Cl)c2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)c(Cl)c2F)c(Cl)c1
InChIInChI=1S/C13H13Cl2FN3O5P.C13H14ClFN3O5P.C12H11Cl2FN3O5P.C12H12ClFN3O5P/c1-6-3-4-9(8(14)5-6)17-13(20)11-10(16)12(15)19(18-11)7(2)24-25(21,22)23;1-7-3-4-10(9(14)5-7)16-13(19)11-6-12(15)18(17-11)8(2)23-24(20,21)22;1-6-2-3-8(7(13)4-6)16-12(19)10-9(15)11(14)18(17-10)5-23-24(20,21)22;1-7-2-3-9(8(13)4-7)15-12(18)10-5-11(14)17(16-10)6-22-23(19,20)21/h3-5,7H,1-2H3,(H,17,20)(H2,21,22,23);3-6,8H,1-2H3,(H,16,19)(H2,20,21,22);2-4H,5H2,1H3,(H,16,19)(H2,20,21,22);2-5H,6H2,1H3,(H,15,18)(H2,19,20,21)
InChIKeyNLQDNVLRMXDSRS-UHFFFAOYSA-N
MW1551.62 g/mol
LogP11.64
Rot. Bonds20

About 1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methyl dihydrogen phosphate;1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methyl dihydrogen phosphate

1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methyl dihydrogen phosphate;1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methyl dihydrogen phosphate (PubChem CID 159816049) has the molecular formula C50H50Cl6F4N12O20P4 and a molecular weight of 1551.62 g/mol. Its IUPAC name is 1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methyl dihydrogen phosphate;1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methyl dihydrogen phosphate;1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methyl dihydrogen phosphate
PubChem CID159816049
Molecular FormulaC50H50Cl6F4N12O20P4
Molecular Weight1551.62 g/mol
Exact Mass1548.03
IUPAC Name1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methyl dihydrogen phosphate;1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methyl dihydrogen phosphate
SMILESCc1ccc(NC(=O)c2cc(F)n(C(C)OP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cc(F)n(COP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)c(Cl)c2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)c(Cl)c2F)c(Cl)c1
InChIInChI=1S/C13H13Cl2FN3O5P.C13H14ClFN3O5P.C12H11Cl2FN3O5P.C12H12ClFN3O5P/c1-6-3-4-9(8(14)5-6)17-13(20)11-10(16)12(15)19(18-11)7(2)24-25(21,22)23;1-7-3-4-10(9(14)5-7)16-13(19)11-6-12(15)18(17-11)8(2)23-24(20,21)22;1-6-2-3-8(7(13)4-6)16-12(19)10-9(15)11(14)18(17-10)5-23-24(20,21)22;1-7-2-3-9(8(13)4-7)15-12(18)10-5-11(14)17(16-10)6-22-23(19,20)21/h3-5,7H,1-2H3,(H,17,20)(H2,21,22,23);3-6,8H,1-2H3,(H,16,19)(H2,20,21,22);2-4H,5H2,1H3,(H,16,19)(H2,20,21,22);2-5H,6H2,1H3,(H,15,18)(H2,19,20,21)
InChIKeyNLQDNVLRMXDSRS-UHFFFAOYSA-N
XLogP11.64
TPSA454.72 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001551.62
LogP ≤ 511.64
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methyl dihydrogen phosphate;1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methyl dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methyl dihydrogen phosphate;1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methyl dihydrogen phosphate?
The IUPAC name of 1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methyl dihydrogen phosphate;1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methyl dihydrogen phosphate (CID 159816049) is 1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methyl dihydrogen phosphate;1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for 1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methyl dihydrogen phosphate;1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for 1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methyl dihydrogen phosphate;1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methyl dihydrogen phosphate is Cc1ccc(NC(=O)c2cc(F)n(C(C)OP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2cc(F)n(COP(=O)(O)O)n2)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)c(Cl)c2F)c(Cl)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)c(Cl)c2F)c(Cl)c1.
What is the InChIKey of 1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methyl dihydrogen phosphate;1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methyl dihydrogen phosphate?
The InChIKey is NLQDNVLRMXDSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN3O5P.C13H14ClFN3O5P.C12H11Cl2FN3O5P.C12H12ClFN3O5P/c1-6-3-4-9(8(14)5-6)17-13(20)11-10(16)12(15)19(18-11)7(2)24-25(21,22)23;1-7-3-4-10(9(14)5-7)16-13(19)11-6-12(15)18(17-11)8(2)23-24(20,21)22;1-6-2-3-8(7(13)4-6)16-12(19)10-9(15)11(14)18(17-10)5-23-24(20,21)22;1-7-2-3-9(8(13)4-7)15-12(18)10-5-11(14)17(16-10)6-22-23(19,20)21/h3-5,7H,1-2H3,(H,17,20)(H2,21,22,23);3-6,8H,1-2H3,(H,16,19)(H2,20,21,22);2-4H,5H2,1H3,(H,16,19)(H2,20,21,22);2-5H,6H2,1H3,(H,15,18)(H2,19,20,21).
What are the key properties of 1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methyl dihydrogen phosphate;1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methyl dihydrogen phosphate?
1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methyl dihydrogen phosphate;1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 1551.62 g/mol, XLogP of 11.64, 20 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methyl dihydrogen phosphate;1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethyl dihydrogen phosphate;[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 159816049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).