1-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C15H11F3N6O3 — CID 164619704

IUPAC1-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C15H11F3N6O3/c16-15(17,18)10-1-3-11(4-2-10)20-14(25)13-5-6-22(21-13)9-23-8-12(7-19-23)24(26)27/h1-8H,9H2,(H,20,25)
InChIKeyDTYKOBZQWNSGSB-UHFFFAOYSA-N
MW380.29 g/mol
LogP2.76
Rot. Bonds5

About 1-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

1-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 164619704) has the molecular formula C15H11F3N6O3 and a molecular weight of 380.29 g/mol. Its IUPAC name is 1-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID164619704
Molecular FormulaC15H11F3N6O3
Molecular Weight380.29 g/mol
Exact Mass380.08
IUPAC Name1-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C15H11F3N6O3/c16-15(17,18)10-1-3-11(4-2-10)20-14(25)13-5-6-22(21-13)9-23-8-12(7-19-23)24(26)27/h1-8H,9H2,(H,20,25)
InChIKeyDTYKOBZQWNSGSB-UHFFFAOYSA-N
XLogP2.76
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 164619704) is 1-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1.
What is the InChIKey of 1-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is DTYKOBZQWNSGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N6O3/c16-15(17,18)10-1-3-11(4-2-10)20-14(25)13-5-6-22(21-13)9-23-8-12(7-19-23)24(26)27/h1-8H,9H2,(H,20,25).
What are the key properties of 1-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
1-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 380.29 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 164619704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).