1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide

C16H18N4O3 — CID 95990411

IUPAC1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide
SMILESCCC[C@H]1C[C@H]1NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H18N4O3/c1-2-4-11-9-15(11)17-16(21)14-7-8-19(18-14)12-5-3-6-13(10-12)20(22)23/h3,5-8,10-11,15H,2,4,9H2,1H3,(H,17,21)/t11-,15+/m0/s1
InChIKeyJDQUKFHBYWOWNB-XHDPSFHLSA-N
MW314.35 g/mol
LogP2.70
Rot. Bonds6

About 1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide

1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide (PubChem CID 95990411) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide
PubChem CID95990411
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide
SMILESCCC[C@H]1C[C@H]1NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H18N4O3/c1-2-4-11-9-15(11)17-16(21)14-7-8-19(18-14)12-5-3-6-13(10-12)20(22)23/h3,5-8,10-11,15H,2,4,9H2,1H3,(H,17,21)/t11-,15+/m0/s1
InChIKeyJDQUKFHBYWOWNB-XHDPSFHLSA-N
XLogP2.70
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide (CID 95990411) is 1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide is CCC[C@H]1C[C@H]1NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide?
The InChIKey is JDQUKFHBYWOWNB-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-2-4-11-9-15(11)17-16(21)14-7-8-19(18-14)12-5-3-6-13(10-12)20(22)23/h3,5-8,10-11,15H,2,4,9H2,1H3,(H,17,21)/t11-,15+/m0/s1.
What are the key properties of 1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide?
1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide has a molecular weight of 314.35 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide is sourced from PubChem (CID 95990411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).