5-amino-3-[4-(4-fluoroanilino)anilino]-1H-pyrazole-4-carboxamide

C16H15FN6O — CID 121439970

IUPAC5-amino-3-[4-(4-fluoroanilino)anilino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(Nc2ccc(Nc3ccc(F)cc3)cc2)n[nH]c1N
InChIInChI=1S/C16H15FN6O/c17-9-1-3-10(4-2-9)20-11-5-7-12(8-6-11)21-16-13(15(19)24)14(18)22-23-16/h1-8,20H,(H2,19,24)(H4,18,21,22,23)
InChIKeyJXWMAVSUXIFXCJ-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.72
Rot. Bonds5

About 5-amino-3-[4-(4-fluoroanilino)anilino]-1H-pyrazole-4-carboxamide

5-amino-3-[4-(4-fluoroanilino)anilino]-1H-pyrazole-4-carboxamide (PubChem CID 121439970) has the molecular formula C16H15FN6O and a molecular weight of 326.34 g/mol. Its IUPAC name is 5-amino-3-[4-(4-fluoroanilino)anilino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-(4-fluoroanilino)anilino]-1H-pyrazole-4-carboxamide
PubChem CID121439970
Molecular FormulaC16H15FN6O
Molecular Weight326.34 g/mol
Exact Mass326.13
IUPAC Name5-amino-3-[4-(4-fluoroanilino)anilino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(Nc2ccc(Nc3ccc(F)cc3)cc2)n[nH]c1N
InChIInChI=1S/C16H15FN6O/c17-9-1-3-10(4-2-9)20-11-5-7-12(8-6-11)21-16-13(15(19)24)14(18)22-23-16/h1-8,20H,(H2,19,24)(H4,18,21,22,23)
InChIKeyJXWMAVSUXIFXCJ-UHFFFAOYSA-N
XLogP2.72
TPSA121.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-(4-fluoroanilino)anilino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-(4-fluoroanilino)anilino]-1H-pyrazole-4-carboxamide (CID 121439970) is 5-amino-3-[4-(4-fluoroanilino)anilino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-(4-fluoroanilino)anilino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-(4-fluoroanilino)anilino]-1H-pyrazole-4-carboxamide is NC(=O)c1c(Nc2ccc(Nc3ccc(F)cc3)cc2)n[nH]c1N.
What is the InChIKey of 5-amino-3-[4-(4-fluoroanilino)anilino]-1H-pyrazole-4-carboxamide?
The InChIKey is JXWMAVSUXIFXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6O/c17-9-1-3-10(4-2-9)20-11-5-7-12(8-6-11)21-16-13(15(19)24)14(18)22-23-16/h1-8,20H,(H2,19,24)(H4,18,21,22,23).
What are the key properties of 5-amino-3-[4-(4-fluoroanilino)anilino]-1H-pyrazole-4-carboxamide?
5-amino-3-[4-(4-fluoroanilino)anilino]-1H-pyrazole-4-carboxamide has a molecular weight of 326.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-(4-fluoroanilino)anilino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121439970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).