1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide

C20H19ClN4O6 — CID 19280349

IUPAC1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide
SMILESO=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1ccn(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H19ClN4O6/c21-14-3-7-16(8-4-14)31-12-24-10-9-17(23-24)20(28)22-18(11-26)19(27)13-1-5-15(6-2-13)25(29)30/h1-10,18-19,26-27H,11-12H2,(H,22,28)
InChIKeyPOXTXOYQOVQOMT-UHFFFAOYSA-N
MW446.85 g/mol
LogP2.31
Rot. Bonds9

About 1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide

1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide (PubChem CID 19280349) has the molecular formula C20H19ClN4O6 and a molecular weight of 446.85 g/mol. Its IUPAC name is 1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide
PubChem CID19280349
Molecular FormulaC20H19ClN4O6
Molecular Weight446.85 g/mol
Exact Mass446.10
IUPAC Name1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide
SMILESO=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1ccn(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H19ClN4O6/c21-14-3-7-16(8-4-14)31-12-24-10-9-17(23-24)20(28)22-18(11-26)19(27)13-1-5-15(6-2-13)25(29)30/h1-10,18-19,26-27H,11-12H2,(H,22,28)
InChIKeyPOXTXOYQOVQOMT-UHFFFAOYSA-N
XLogP2.31
TPSA139.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274142
1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19280428
1-[(4-chlorophenoxy)methyl]-N-(4-chlorophenyl)pyrazole-3-carboxamide
CID 17021150
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279760
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521685
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264022
1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19271313
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448236
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide
CID 19479404
2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]benzoic acid
CID 141020861

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide (CID 19280349) is 1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide is O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1ccn(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide?
The InChIKey is POXTXOYQOVQOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O6/c21-14-3-7-16(8-4-14)31-12-24-10-9-17(23-24)20(28)22-18(11-26)19(27)13-1-5-15(6-2-13)25(29)30/h1-10,18-19,26-27H,11-12H2,(H,22,28).
What are the key properties of 1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide?
1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide has a molecular weight of 446.85 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19280349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).