propan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate

C25H30ClN3O5 — CID 19404421

IUPACpropan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccc(COc3cc(C)c(Cl)cc3C(C)C)o2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C25H30ClN3O5/c1-7-29-12-20(23(28-29)25(31)33-15(4)5)27-24(30)21-9-8-17(34-21)13-32-22-10-16(6)19(26)11-18(22)14(2)3/h8-12,14-15H,7,13H2,1-6H3,(H,27,30)
InChIKeyGAYBUPKKGSZQCC-UHFFFAOYSA-N
MW487.98 g/mol
LogP5.98
Rot. Bonds9

About propan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate

propan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19404421) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is propan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
PubChem CID19404421
Molecular FormulaC25H30ClN3O5
Molecular Weight487.98 g/mol
Exact Mass487.19
IUPAC Namepropan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccc(COc3cc(C)c(Cl)cc3C(C)C)o2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C25H30ClN3O5/c1-7-29-12-20(23(28-29)25(31)33-15(4)5)27-24(30)21-9-8-17(34-21)13-32-22-10-16(6)19(26)11-18(22)14(2)3/h8-12,14-15H,7,13H2,1-6H3,(H,27,30)
InChIKeyGAYBUPKKGSZQCC-UHFFFAOYSA-N
XLogP5.98
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.98
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404461
propan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404351
propan-2-yl 4-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404377
propan-2-yl 1-ethyl-4-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19402731
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-ethylphenyl)furan-2-carboxamide
CID 19447024
propan-2-yl 4-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404402
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)furan-2-carboxamide
CID 19393451
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-pyridin-4-ylfuran-2-carboxamide
CID 19447010
N-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19448686
propan-2-yl 1-ethyl-4-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19404466
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19448655
propan-2-yl 2-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19447021

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (CID 19404421) is propan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)c2ccc(COc3cc(C)c(Cl)cc3C(C)C)o2)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is GAYBUPKKGSZQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O5/c1-7-29-12-20(23(28-29)25(31)33-15(4)5)27-24(30)21-9-8-17(34-21)13-32-22-10-16(6)19(26)11-18(22)14(2)3/h8-12,14-15H,7,13H2,1-6H3,(H,27,30).
What are the key properties of propan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
propan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 487.98 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19404421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).