1-(3,5-dimethylphenyl)-N-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-methylpyrazole-3-carboxamide

C22H21FN4O2 — CID 119043799

IUPAC1-(3,5-dimethylphenyl)-N-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C)cc(-n2nc(C(=O)Nc3cc4c(cc3F)NC(=O)CC4)cc2C)c1
InChIInChI=1S/C22H21FN4O2/c1-12-6-13(2)8-16(7-12)27-14(3)9-20(26-27)22(29)25-19-10-15-4-5-21(28)24-18(15)11-17(19)23/h6-11H,4-5H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyNKZDLCXTTMMQIS-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.07
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-N-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-methylpyrazole-3-carboxamide

1-(3,5-dimethylphenyl)-N-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-methylpyrazole-3-carboxamide (PubChem CID 119043799) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-N-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-N-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-methylpyrazole-3-carboxamide
PubChem CID119043799
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name1-(3,5-dimethylphenyl)-N-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C)cc(-n2nc(C(=O)Nc3cc4c(cc3F)NC(=O)CC4)cc2C)c1
InChIInChI=1S/C22H21FN4O2/c1-12-6-13(2)8-16(7-12)27-14(3)9-20(26-27)22(29)25-19-10-15-4-5-21(28)24-18(15)11-17(19)23/h6-11H,4-5H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyNKZDLCXTTMMQIS-UHFFFAOYSA-N
XLogP4.07
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-N-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(3,5-dimethylphenyl)-N-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-methylpyrazole-3-carboxamide (CID 119043799) is 1-(3,5-dimethylphenyl)-N-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-N-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-N-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-methylpyrazole-3-carboxamide is Cc1cc(C)cc(-n2nc(C(=O)Nc3cc4c(cc3F)NC(=O)CC4)cc2C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-N-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-methylpyrazole-3-carboxamide?
The InChIKey is NKZDLCXTTMMQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-12-6-13(2)8-16(7-12)27-14(3)9-20(26-27)22(29)25-19-10-15-4-5-21(28)24-18(15)11-17(19)23/h6-11H,4-5H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of 1-(3,5-dimethylphenyl)-N-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-methylpyrazole-3-carboxamide?
1-(3,5-dimethylphenyl)-N-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-methylpyrazole-3-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-N-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 119043799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).