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

C13H14ClF3N6O3 — CID 19325898

IUPACN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C13H14ClF3N6O3/c1-7-9(14)11(13(15,16)17)20-22(7)5-3-4-18-12(24)10-8(23(25)26)6-19-21(10)2/h6H,3-5H2,1-2H3,(H,18,24)
InChIKeySVBVWNRXIFWJSG-UHFFFAOYSA-N
MW394.74 g/mol
LogP2.33
Rot. Bonds6

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

N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 19325898) has the molecular formula C13H14ClF3N6O3 and a molecular weight of 394.74 g/mol. Its IUPAC name is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID19325898
Molecular FormulaC13H14ClF3N6O3
Molecular Weight394.74 g/mol
Exact Mass394.08
IUPAC NameN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C13H14ClF3N6O3/c1-7-9(14)11(13(15,16)17)20-22(7)5-3-4-18-12(24)10-8(23(25)26)6-19-21(10)2/h6H,3-5H2,1-2H3,(H,18,24)
InChIKeySVBVWNRXIFWJSG-UHFFFAOYSA-N
XLogP2.33
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.74
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-5-carboxamide (CID 19325898) is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-5-carboxamide is Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1c([N+](=O)[O-])cnn1C.
What is the InChIKey of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is SVBVWNRXIFWJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N6O3/c1-7-9(14)11(13(15,16)17)20-22(7)5-3-4-18-12(24)10-8(23(25)26)6-19-21(10)2/h6H,3-5H2,1-2H3,(H,18,24).
What are the key properties of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-5-carboxamide?
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 394.74 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19325898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).