1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate

C12H11ClF2N3O5P — CID 154649932

IUPAC1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
SMILESCC(OP(=O)(O)O)n1nc(C(=O)Nc2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C12H11ClF2N3O5P/c1-6(23-24(20,21)22)18-11(13)5-10(17-18)12(19)16-9-3-2-7(14)4-8(9)15/h2-6H,1H3,(H,16,19)(H2,20,21,22)
InChIKeyVEQAOMFMMDEEGA-UHFFFAOYSA-N
MW381.66 g/mol
LogP2.69
Rot. Bonds5

About 1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate

1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate (PubChem CID 154649932) has the molecular formula C12H11ClF2N3O5P and a molecular weight of 381.66 g/mol. Its IUPAC name is 1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
PubChem CID154649932
Molecular FormulaC12H11ClF2N3O5P
Molecular Weight381.66 g/mol
Exact Mass381.01
IUPAC Name1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
SMILESCC(OP(=O)(O)O)n1nc(C(=O)Nc2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C12H11ClF2N3O5P/c1-6(23-24(20,21)22)18-11(13)5-10(17-18)12(19)16-9-3-2-7(14)4-8(9)15/h2-6H,1H3,(H,16,19)(H2,20,21,22)
InChIKeyVEQAOMFMMDEEGA-UHFFFAOYSA-N
XLogP2.69
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.66
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
CID 154650000
1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
CID 154649883
[4-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate
CID 154650017
[4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid
CID 154649889
2-N-(2,4-difluorophenyl)-4-N-propan-2-ylpyridine-2,4-dicarboxamide
CID 109078181
N-(2,4-difluorophenyl)-1,3-oxazole-4-carboxamide
CID 91156888
2,6-dichloro-N-(2,4-difluorophenyl)pyridine-4-carboxamide
CID 26722050
N-(2,4-difluorophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685919
1-N,4-N-bis(2,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 3596826
N-(4-chloro-2-fluorophenyl)-2,4-difluorobenzamide
CID 2572466
1-chloropropan-2-yl N-(2,4-difluorophenyl)carbamate
CID 107896058
2-chloro-N-(2,4-difluorophenyl)furan-3-carboxamide
CID 106685284

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate?
The IUPAC name of 1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate (CID 154649932) is 1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate.
What is the SMILES notation for 1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate?
The canonical SMILES for 1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate is CC(OP(=O)(O)O)n1nc(C(=O)Nc2ccc(F)cc2F)cc1Cl.
What is the InChIKey of 1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate?
The InChIKey is VEQAOMFMMDEEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N3O5P/c1-6(23-24(20,21)22)18-11(13)5-10(17-18)12(19)16-9-3-2-7(14)4-8(9)15/h2-6H,1H3,(H,16,19)(H2,20,21,22).
What are the key properties of 1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate?
1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate has a molecular weight of 381.66 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 154649932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).