N-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide

C14H13F3N4O3 — CID 86833648

IUPACN-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide
SMILESCN(CCC(F)(F)F)C(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H13F3N4O3/c1-19(8-6-14(15,16)17)13(22)12-5-7-20(18-12)10-3-2-4-11(9-10)21(23)24/h2-5,7,9H,6,8H2,1H3
InChIKeyBYASEDREHKJEHB-UHFFFAOYSA-N
MW342.28 g/mol
LogP2.80
Rot. Bonds5

About N-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide

N-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide (PubChem CID 86833648) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide
PubChem CID86833648
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC NameN-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide
SMILESCN(CCC(F)(F)F)C(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H13F3N4O3/c1-19(8-6-14(15,16)17)13(22)12-5-7-20(18-12)10-3-2-4-11(9-10)21(23)24/h2-5,7,9H,6,8H2,1H3
InChIKeyBYASEDREHKJEHB-UHFFFAOYSA-N
XLogP2.80
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.80
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-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide?
The IUPAC name of N-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide (CID 86833648) is N-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide?
The canonical SMILES for N-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide is CN(CCC(F)(F)F)C(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide?
The InChIKey is BYASEDREHKJEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-19(8-6-14(15,16)17)13(22)12-5-7-20(18-12)10-3-2-4-11(9-10)21(23)24/h2-5,7,9H,6,8H2,1H3.
What are the key properties of N-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide?
N-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide has a molecular weight of 342.28 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 86833648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).