N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide

C13H14N4O4 — CID 43501192

IUPACN-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
SMILESCC(O)CNC(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H14N4O4/c1-9(18)8-14-13(19)12-6-7-16(15-12)10-2-4-11(5-3-10)17(20)21/h2-7,9,18H,8H2,1H3,(H,14,19)
InChIKeyCIALOBFENGDQLT-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.89
Rot. Bonds5

About N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide

N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 43501192) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
PubChem CID43501192
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
SMILESCC(O)CNC(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H14N4O4/c1-9(18)8-14-13(19)12-6-7-16(15-12)10-2-4-11(5-3-10)17(20)21/h2-7,9,18H,8H2,1H3,(H,14,19)
InChIKeyCIALOBFENGDQLT-UHFFFAOYSA-N
XLogP0.89
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.89
H-Bond Donors ≤ 52
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

N-[2-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 120827751
N-[2-(ethylamino)ethyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 119507489
(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119361349
N-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119642145
N-(1-aminopropan-2-yl)-N-methyl-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 119583620
N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 49365594
N-[(2S)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide
CID 103884663
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)acetamide
CID 83058575
1-(4-nitrophenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrazole-3-carboxamide
CID 55994496
1-(2,6-dichloro-4-nitrophenyl)-N-[2-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride
CID 120826708
[4-(methylaminomethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119545199
1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide
CID 120650047

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide (CID 43501192) is N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide is CC(O)CNC(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is CIALOBFENGDQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-9(18)8-14-13(19)12-6-7-16(15-12)10-2-4-11(5-3-10)17(20)21/h2-7,9,18H,8H2,1H3,(H,14,19).
What are the key properties of N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide?
N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 290.28 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 43501192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).