3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

C24H21FN6O3 — CID 118172361

IUPAC3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2ccc(C(N)=O)cc2)c(C)c1-c1c(C(N)=O)nc2cc(F)ccc2c1C(N)=O
InChIInChI=1S/C24H21FN6O3/c1-11-18(12(2)31(30-11)10-13-3-5-14(6-4-13)22(26)32)20-19(23(27)33)16-8-7-15(25)9-17(16)29-21(20)24(28)34/h3-9H,10H2,1-2H3,(H2,26,32)(H2,27,33)(H2,28,34)
InChIKeyCUIQXFJOQKFMEZ-UHFFFAOYSA-N
MW460.47 g/mol
LogP2.20
Rot. Bonds6

About 3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118172361) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is 3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
PubChem CID118172361
Molecular FormulaC24H21FN6O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC Name3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2ccc(C(N)=O)cc2)c(C)c1-c1c(C(N)=O)nc2cc(F)ccc2c1C(N)=O
InChIInChI=1S/C24H21FN6O3/c1-11-18(12(2)31(30-11)10-13-3-5-14(6-4-13)22(26)32)20-19(23(27)33)16-8-7-15(25)9-17(16)29-21(20)24(28)34/h3-9H,10H2,1-2H3,(H2,26,32)(H2,27,33)(H2,28,34)
InChIKeyCUIQXFJOQKFMEZ-UHFFFAOYSA-N
XLogP2.20
TPSA159.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[(3-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118171268
3-[1-[(6-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172308
3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172654
3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide
CID 118171032
3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoro-6-methoxyquinoline-2,4-dicarboxamide
CID 118171163
3-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
CID 118171775
3-[1-(1,3-benzoxazol-2-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172265
3-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172635
3-[3,5-dimethyl-1-(pyrimidin-4-ylmethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172256
3-[1-[2-(4-fluorophenyl)ethyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171836
3-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172588
2-N-[1-[(4-carbamoylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172557

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (CID 118172361) is 3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is Cc1nn(Cc2ccc(C(N)=O)cc2)c(C)c1-c1c(C(N)=O)nc2cc(F)ccc2c1C(N)=O.
What is the InChIKey of 3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is CUIQXFJOQKFMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3/c1-11-18(12(2)31(30-11)10-13-3-5-14(6-4-13)22(26)32)20-19(23(27)33)16-8-7-15(25)9-17(16)29-21(20)24(28)34/h3-9H,10H2,1-2H3,(H2,26,32)(H2,27,33)(H2,28,34).
What are the key properties of 3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 460.47 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-carbamoylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118172361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).