5-(3-chloroanilino)-3-[(2-chloro-6-fluorophenyl)methylamino]-1H-pyrazole-4-carboxamide

C17H14Cl2FN5O — CID 71765517

IUPAC5-(3-chloroanilino)-3-[(2-chloro-6-fluorophenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(NCc2c(F)cccc2Cl)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C17H14Cl2FN5O/c18-9-3-1-4-10(7-9)23-17-14(15(21)26)16(24-25-17)22-8-11-12(19)5-2-6-13(11)20/h1-7H,8H2,(H2,21,26)(H3,22,23,24,25)
InChIKeyWGBVHUTVKGQAHY-UHFFFAOYSA-N
MW394.24 g/mol
LogP4.31
Rot. Bonds6

About 5-(3-chloroanilino)-3-[(2-chloro-6-fluorophenyl)methylamino]-1H-pyrazole-4-carboxamide

5-(3-chloroanilino)-3-[(2-chloro-6-fluorophenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 71765517) has the molecular formula C17H14Cl2FN5O and a molecular weight of 394.24 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-[(2-chloro-6-fluorophenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-[(2-chloro-6-fluorophenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID71765517
Molecular FormulaC17H14Cl2FN5O
Molecular Weight394.24 g/mol
Exact Mass393.06
IUPAC Name5-(3-chloroanilino)-3-[(2-chloro-6-fluorophenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(NCc2c(F)cccc2Cl)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C17H14Cl2FN5O/c18-9-3-1-4-10(7-9)23-17-14(15(21)26)16(24-25-17)22-8-11-12(19)5-2-6-13(11)20/h1-7H,8H2,(H2,21,26)(H3,22,23,24,25)
InChIKeyWGBVHUTVKGQAHY-UHFFFAOYSA-N
XLogP4.31
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-3-[(2-chloro-6-fluorophenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(3-chloroanilino)-3-[(2-chloro-6-fluorophenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 71765517) is 5-(3-chloroanilino)-3-[(2-chloro-6-fluorophenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(3-chloroanilino)-3-[(2-chloro-6-fluorophenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(3-chloroanilino)-3-[(2-chloro-6-fluorophenyl)methylamino]-1H-pyrazole-4-carboxamide is NC(=O)c1c(NCc2c(F)cccc2Cl)n[nH]c1Nc1cccc(Cl)c1.
What is the InChIKey of 5-(3-chloroanilino)-3-[(2-chloro-6-fluorophenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is WGBVHUTVKGQAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN5O/c18-9-3-1-4-10(7-9)23-17-14(15(21)26)16(24-25-17)22-8-11-12(19)5-2-6-13(11)20/h1-7H,8H2,(H2,21,26)(H3,22,23,24,25).
What are the key properties of 5-(3-chloroanilino)-3-[(2-chloro-6-fluorophenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-(3-chloroanilino)-3-[(2-chloro-6-fluorophenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 394.24 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-[(2-chloro-6-fluorophenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 71765517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).