N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-5-carboxamide

C15H13FN6O3 — CID 843746

IUPACN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccn(Cc2ccccc2F)n1
InChIInChI=1S/C15H13FN6O3/c1-20-14(12(8-17-20)22(24)25)15(23)18-13-6-7-21(19-13)9-10-4-2-3-5-11(10)16/h2-8H,9H2,1H3,(H,18,19,23)
InChIKeyLUAVQGGQDJGAJV-UHFFFAOYSA-N
MW344.31 g/mol
LogP1.96
Rot. Bonds5

About N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-5-carboxamide

N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 843746) has the molecular formula C15H13FN6O3 and a molecular weight of 344.31 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID843746
Molecular FormulaC15H13FN6O3
Molecular Weight344.31 g/mol
Exact Mass344.10
IUPAC NameN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccn(Cc2ccccc2F)n1
InChIInChI=1S/C15H13FN6O3/c1-20-14(12(8-17-20)22(24)25)15(23)18-13-6-7-21(19-13)9-10-4-2-3-5-11(10)16/h2-8H,9H2,1H3,(H,18,19,23)
InChIKeyLUAVQGGQDJGAJV-UHFFFAOYSA-N
XLogP1.96
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 51.96
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-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-5-carboxamide (CID 843746) is N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccn(Cc2ccccc2F)n1.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is LUAVQGGQDJGAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6O3/c1-20-14(12(8-17-20)22(24)25)15(23)18-13-6-7-21(19-13)9-10-4-2-3-5-11(10)16/h2-8H,9H2,1H3,(H,18,19,23).
What are the key properties of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-5-carboxamide?
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 344.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 843746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).