1-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide

C10H9F3N6O3 — CID 19264087

IUPAC1-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
SMILESCc1[nH]nc(C(F)(F)F)c1NC(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N6O3/c1-4-6(8(16-15-4)10(11,12)13)14-9(20)7-5(19(21)22)3-18(2)17-7/h3H,1-2H3,(H,14,20)(H,15,16)
InChIKeyYDHWLBGPZPBWCO-UHFFFAOYSA-N
MW318.22 g/mol
LogP1.63
Rot. Bonds3

About 1-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide

1-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide (PubChem CID 19264087) has the molecular formula C10H9F3N6O3 and a molecular weight of 318.22 g/mol. Its IUPAC name is 1-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
PubChem CID19264087
Molecular FormulaC10H9F3N6O3
Molecular Weight318.22 g/mol
Exact Mass318.07
IUPAC Name1-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
SMILESCc1[nH]nc(C(F)(F)F)c1NC(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N6O3/c1-4-6(8(16-15-4)10(11,12)13)14-9(20)7-5(19(21)22)3-18(2)17-7/h3H,1-2H3,(H,14,20)(H,15,16)
InChIKeyYDHWLBGPZPBWCO-UHFFFAOYSA-N
XLogP1.63
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide (CID 19264087) is 1-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide is Cc1[nH]nc(C(F)(F)F)c1NC(=O)c1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide?
The InChIKey is YDHWLBGPZPBWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N6O3/c1-4-6(8(16-15-4)10(11,12)13)14-9(20)7-5(19(21)22)3-18(2)17-7/h3H,1-2H3,(H,14,20)(H,15,16).
What are the key properties of 1-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide?
1-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide has a molecular weight of 318.22 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19264087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).