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

C13H13ClN4O5 — CID 19479404

IUPAC4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1[nH]ncc1Cl
InChIInChI=1S/C13H13ClN4O5/c14-9-5-15-17-11(9)13(21)16-10(6-19)12(20)7-1-3-8(4-2-7)18(22)23/h1-5,10,12,19-20H,6H2,(H,15,17)(H,16,21)
InChIKeyJUEAYQFGPOVRQM-UHFFFAOYSA-N
MW340.72 g/mol
LogP0.80
Rot. Bonds6

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

4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 19479404) has the molecular formula C13H13ClN4O5 and a molecular weight of 340.72 g/mol. Its IUPAC name is 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID19479404
Molecular FormulaC13H13ClN4O5
Molecular Weight340.72 g/mol
Exact Mass340.06
IUPAC Name4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1[nH]ncc1Cl
InChIInChI=1S/C13H13ClN4O5/c14-9-5-15-17-11(9)13(21)16-10(6-19)12(20)7-1-3-8(4-2-7)18(22)23/h1-5,10,12,19-20H,6H2,(H,15,17)(H,16,21)
InChIKeyJUEAYQFGPOVRQM-UHFFFAOYSA-N
XLogP0.80
TPSA141.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.72
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803714
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]acetamide
CID 4335
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
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid
CID 88666679
4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate
CID 7025313
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280866
disodium;butanedioate;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67035474
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264022

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide (CID 19479404) is 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide is O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1[nH]ncc1Cl.
What is the InChIKey of 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is JUEAYQFGPOVRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O5/c14-9-5-15-17-11(9)13(21)16-10(6-19)12(20)7-1-3-8(4-2-7)18(22)23/h1-5,10,12,19-20H,6H2,(H,15,17)(H,16,21).
What are the key properties of 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide?
4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 340.72 g/mol, XLogP of 0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19479404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).