N,N-dimethyl-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide

C18H16N4O3 — CID 976387

IUPACN,N-dimethyl-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESCN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O3/c1-20(2)18(23)16-12-21(14-8-4-3-5-9-14)19-17(16)13-7-6-10-15(11-13)22(24)25/h3-12H,1-2H3
InChIKeySOBVDBSBBVFOIE-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.15
Rot. Bonds4

About N,N-dimethyl-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide

N,N-dimethyl-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 976387) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N,N-dimethyl-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID976387
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN,N-dimethyl-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESCN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O3/c1-20(2)18(23)16-12-21(14-8-4-3-5-9-14)19-17(16)13-7-6-10-15(11-13)22(24)25/h3-12H,1-2H3
InChIKeySOBVDBSBBVFOIE-UHFFFAOYSA-N
XLogP3.15
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
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 N,N-dimethyl-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N,N-dimethyl-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide (CID 976387) is N,N-dimethyl-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N,N-dimethyl-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N,N-dimethyl-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide is CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is SOBVDBSBBVFOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-20(2)18(23)16-12-21(14-8-4-3-5-9-14)19-17(16)13-7-6-10-15(11-13)22(24)25/h3-12H,1-2H3.
What are the key properties of N,N-dimethyl-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
N,N-dimethyl-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 336.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 976387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).