N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C18H19FN6O3 — CID 999045

IUPACN-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C18H19FN6O3/c1-10-15(12(3)24(22-10)9-13-6-5-7-14(19)8-13)20-18(26)17-16(25(27)28)11(2)21-23(17)4/h5-8H,9H2,1-4H3,(H,20,26)
InChIKeyKQLITUAYOMONFT-UHFFFAOYSA-N
MW386.39 g/mol
LogP2.89
Rot. Bonds5

About N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 999045) has the molecular formula C18H19FN6O3 and a molecular weight of 386.39 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID999045
Molecular FormulaC18H19FN6O3
Molecular Weight386.39 g/mol
Exact Mass386.15
IUPAC NameN-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C18H19FN6O3/c1-10-15(12(3)24(22-10)9-13-6-5-7-14(19)8-13)20-18(26)17-16(25(27)28)11(2)21-23(17)4/h5-8H,9H2,1-4H3,(H,20,26)
InChIKeyKQLITUAYOMONFT-UHFFFAOYSA-N
XLogP2.89
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.89
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 N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 999045) is N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is KQLITUAYOMONFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O3/c1-10-15(12(3)24(22-10)9-13-6-5-7-14(19)8-13)20-18(26)17-16(25(27)28)11(2)21-23(17)4/h5-8H,9H2,1-4H3,(H,20,26).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 386.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 999045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).