4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide

C13H12ClN5O7 — CID 135803714

IUPAC4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H12ClN5O7/c14-9-10(16-17-12(9)19(25)26)13(22)15-8(5-20)11(21)6-1-3-7(4-2-6)18(23)24/h1-4,8,11,20-21H,5H2,(H,15,22)(H,16,17)
InChIKeyCDBURTJLFPEEBP-UHFFFAOYSA-N
MW385.72 g/mol
LogP0.70
Rot. Bonds7

About 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide

4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803714) has the molecular formula C13H12ClN5O7 and a molecular weight of 385.72 g/mol. Its IUPAC name is 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803714
Molecular FormulaC13H12ClN5O7
Molecular Weight385.72 g/mol
Exact Mass385.04
IUPAC Name4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H12ClN5O7/c14-9-10(16-17-12(9)19(25)26)13(22)15-8(5-20)11(21)6-1-3-7(4-2-6)18(23)24/h1-4,8,11,20-21H,5H2,(H,15,22)(H,16,17)
InChIKeyCDBURTJLFPEEBP-UHFFFAOYSA-N
XLogP0.70
TPSA184.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.72
LogP ≤ 50.70
H-Bond Donors ≤ 54
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 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-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

4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide
CID 19479404
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
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264022
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
4-chloro-5-nitro-1H-pyrazole-3-carbohydrazide
CID 135645599
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]benzoic acid
CID 141020861
4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate
CID 7025313
disodium;butanedioate;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67035474
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 19521125

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135803714) is 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide is O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1n[nH]c([N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is CDBURTJLFPEEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O7/c14-9-10(16-17-12(9)19(25)26)13(22)15-8(5-20)11(21)6-1-3-7(4-2-6)18(23)24/h1-4,8,11,20-21H,5H2,(H,15,22)(H,16,17).
What are the key properties of 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide?
4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 385.72 g/mol, XLogP of 0.70, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).