N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-1H-pyrazole-3-carboxamide;formic acid

C15H14FN5O3 — CID 163341612

IUPACN-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-1H-pyrazole-3-carboxamide;formic acid
SMILESCc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)[nH]n2)n[nH]1.O=CO
InChIInChI=1S/C14H12FN5O.CH2O2/c1-8-6-12(19-17-8)14(21)16-13-7-11(18-20-13)9-2-4-10(15)5-3-9;2-1-3/h2-7H,1H3,(H,17,19)(H2,16,18,20,21);1H,(H,2,3)
InChIKeyAPXLTNVYVVVPKS-UHFFFAOYSA-N
MW331.31 g/mol
LogP2.20
Rot. Bonds3

About N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-1H-pyrazole-3-carboxamide;formic acid

N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-1H-pyrazole-3-carboxamide;formic acid (PubChem CID 163341612) has the molecular formula C15H14FN5O3 and a molecular weight of 331.31 g/mol. Its IUPAC name is N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-1H-pyrazole-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-1H-pyrazole-3-carboxamide;formic acid
PubChem CID163341612
Molecular FormulaC15H14FN5O3
Molecular Weight331.31 g/mol
Exact Mass331.11
IUPAC NameN-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-1H-pyrazole-3-carboxamide;formic acid
SMILESCc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)[nH]n2)n[nH]1.O=CO
InChIInChI=1S/C14H12FN5O.CH2O2/c1-8-6-12(19-17-8)14(21)16-13-7-11(18-20-13)9-2-4-10(15)5-3-9;2-1-3/h2-7H,1H3,(H,17,19)(H2,16,18,20,21);1H,(H,2,3)
InChIKeyAPXLTNVYVVVPKS-UHFFFAOYSA-N
XLogP2.20
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-1H-pyrazole-3-carboxamide;formic acid?
The IUPAC name of N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-1H-pyrazole-3-carboxamide;formic acid (CID 163341612) is N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-1H-pyrazole-3-carboxamide;formic acid.
What is the SMILES notation for N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-1H-pyrazole-3-carboxamide;formic acid?
The canonical SMILES for N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-1H-pyrazole-3-carboxamide;formic acid is Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)[nH]n2)n[nH]1.O=CO.
What is the InChIKey of N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-1H-pyrazole-3-carboxamide;formic acid?
The InChIKey is APXLTNVYVVVPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O.CH2O2/c1-8-6-12(19-17-8)14(21)16-13-7-11(18-20-13)9-2-4-10(15)5-3-9;2-1-3/h2-7H,1H3,(H,17,19)(H2,16,18,20,21);1H,(H,2,3).
What are the key properties of N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-1H-pyrazole-3-carboxamide;formic acid?
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-1H-pyrazole-3-carboxamide;formic acid has a molecular weight of 331.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-1H-pyrazole-3-carboxamide;formic acid is sourced from PubChem (CID 163341612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).