5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-quinolin-8-ylpyrazole-4-carboxamide

C21H16ClFN4O — CID 55498739

IUPAC5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-quinolin-8-ylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C21H16ClFN4O/c1-13-18(20(22)27(26-13)12-14-7-9-16(23)10-8-14)21(28)25-17-6-2-4-15-5-3-11-24-19(15)17/h2-11H,12H2,1H3,(H,25,28)
InChIKeyQGUOESNENLSFAS-UHFFFAOYSA-N
MW394.84 g/mol
LogP4.83
Rot. Bonds4

About 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-quinolin-8-ylpyrazole-4-carboxamide

5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-quinolin-8-ylpyrazole-4-carboxamide (PubChem CID 55498739) has the molecular formula C21H16ClFN4O and a molecular weight of 394.84 g/mol. Its IUPAC name is 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-quinolin-8-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-quinolin-8-ylpyrazole-4-carboxamide
PubChem CID55498739
Molecular FormulaC21H16ClFN4O
Molecular Weight394.84 g/mol
Exact Mass394.10
IUPAC Name5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-quinolin-8-ylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C21H16ClFN4O/c1-13-18(20(22)27(26-13)12-14-7-9-16(23)10-8-14)21(28)25-17-6-2-4-15-5-3-11-24-19(15)17/h2-11H,12H2,1H3,(H,25,28)
InChIKeyQGUOESNENLSFAS-UHFFFAOYSA-N
XLogP4.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-quinolin-8-ylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-quinolin-8-ylpyrazole-4-carboxamide (CID 55498739) is 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-quinolin-8-ylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-quinolin-8-ylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-quinolin-8-ylpyrazole-4-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)Nc1cccc2cccnc12.
What is the InChIKey of 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-quinolin-8-ylpyrazole-4-carboxamide?
The InChIKey is QGUOESNENLSFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O/c1-13-18(20(22)27(26-13)12-14-7-9-16(23)10-8-14)21(28)25-17-6-2-4-15-5-3-11-24-19(15)17/h2-11H,12H2,1H3,(H,25,28).
What are the key properties of 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-quinolin-8-ylpyrazole-4-carboxamide?
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-quinolin-8-ylpyrazole-4-carboxamide has a molecular weight of 394.84 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-quinolin-8-ylpyrazole-4-carboxamide is sourced from PubChem (CID 55498739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).