N-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide

C13H14N4O4 — CID 86783666

IUPACN-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(NC(CO)Cc1ccccc1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c18-8-10(6-9-4-2-1-3-5-9)15-13(19)12-11(17(20)21)7-14-16-12/h1-5,7,10,18H,6,8H2,(H,14,16)(H,15,19)
InChIKeySPAAMSXEJMIJCS-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.65
Rot. Bonds6

About N-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide

N-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 86783666) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID86783666
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(NC(CO)Cc1ccccc1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c18-8-10(6-9-4-2-1-3-5-9)15-13(19)12-11(17(20)21)7-14-16-12/h1-5,7,10,18H,6,8H2,(H,14,16)(H,15,19)
InChIKeySPAAMSXEJMIJCS-UHFFFAOYSA-N
XLogP0.65
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-nitro-N-(1-phenylbutan-2-yl)benzamide
CID 2972781
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-1H-1,2,4-triazole-3-carboxamide
CID 107861491
1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
CID 102400382
N-(1-hydroxy-3-phenylpropan-2-yl)pyridine-2-carboxamide
CID 55169382
2-[(3-nitro-4-pyridinyl)amino]-3-phenylpropan-1-ol
CID 63261023
N-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide
CID 909702
N-(1-benzyl-5-methylpyrazol-3-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19337412
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol
CID 106749289
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 102673732
6-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-2-carboxamide
CID 102673906
2-(5-fluoro-2-nitroanilino)-3-phenylpropan-1-ol
CID 63260608

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide (CID 86783666) is N-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide is O=C(NC(CO)Cc1ccccc1)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of N-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is SPAAMSXEJMIJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-8-10(6-9-4-2-1-3-5-9)15-13(19)12-11(17(20)21)7-14-16-12/h1-5,7,10,18H,6,8H2,(H,14,16)(H,15,19).
What are the key properties of N-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide?
N-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 290.28 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 86783666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).