2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

C15H17ClN4O5 — CID 19521125

IUPAC2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
SMILESCc1nn(CC(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C15H17ClN4O5/c1-9-12(16)6-19(18-9)7-14(22)17-13(8-21)15(23)10-2-4-11(5-3-10)20(24)25/h2-6,13,15,21,23H,7-8H2,1H3,(H,17,22)
InChIKeyRKCASOBJCCOZOZ-UHFFFAOYSA-N
MW368.78 g/mol
LogP0.96
Rot. Bonds7

About 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide (PubChem CID 19521125) has the molecular formula C15H17ClN4O5 and a molecular weight of 368.78 g/mol. Its IUPAC name is 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
PubChem CID19521125
Molecular FormulaC15H17ClN4O5
Molecular Weight368.78 g/mol
Exact Mass368.09
IUPAC Name2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
SMILESCc1nn(CC(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C15H17ClN4O5/c1-9-12(16)6-19(18-9)7-14(22)17-13(8-21)15(23)10-2-4-11(5-3-10)20(24)25/h2-6,13,15,21,23H,7-8H2,1H3,(H,17,22)
InChIKeyRKCASOBJCCOZOZ-UHFFFAOYSA-N
XLogP0.96
TPSA130.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555925
3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 19539639
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519258
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-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate
CID 7025313
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
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-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 19530338
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279760

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?
The IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide (CID 19521125) is 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide is Cc1nn(CC(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?
The InChIKey is RKCASOBJCCOZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O5/c1-9-12(16)6-19(18-9)7-14(22)17-13(8-21)15(23)10-2-4-11(5-3-10)20(24)25/h2-6,13,15,21,23H,7-8H2,1H3,(H,17,22).
What are the key properties of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide has a molecular weight of 368.78 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide is sourced from PubChem (CID 19521125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).