(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-methylquinoline-4-carboxylate

C22H18ClN3O2 — CID 8002860

IUPAC(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCc2c(C)nn(-c3ccccc3)c2Cl)c2ccccc2n1
InChIInChI=1S/C22H18ClN3O2/c1-14-12-18(17-10-6-7-11-20(17)24-14)22(27)28-13-19-15(2)25-26(21(19)23)16-8-4-3-5-9-16/h3-12H,13H2,1-2H3
InChIKeyIRXXTLSYYAJXOX-UHFFFAOYSA-N
MW391.86 g/mol
LogP5.05
Rot. Bonds4

About (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-methylquinoline-4-carboxylate

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-methylquinoline-4-carboxylate (PubChem CID 8002860) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-methylquinoline-4-carboxylate
PubChem CID8002860
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCc2c(C)nn(-c3ccccc3)c2Cl)c2ccccc2n1
InChIInChI=1S/C22H18ClN3O2/c1-14-12-18(17-10-6-7-11-20(17)24-14)22(27)28-13-19-15(2)25-26(21(19)23)16-8-4-3-5-9-16/h3-12H,13H2,1-2H3
InChIKeyIRXXTLSYYAJXOX-UHFFFAOYSA-N
XLogP5.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.86
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,6-dichlorophenyl)methyl 2-methylquinoline-4-carboxylate
CID 2432200
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl quinoline-2-carboxylate
CID 27677382
benzyl 2-methylquinoline-4-carboxylate
CID 804130
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate
CID 46607202
[2-(4-chlorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 882322
2-(4-chlorophenoxy)ethyl 2-methylquinoline-4-carboxylate
CID 7351431
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
CID 9194177
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 23005590
(2-phenyl-1,3-oxazol-4-yl)methyl 2-methylquinoline-4-carboxylate
CID 16508797
(2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate
CID 3940930
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 35492628
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 34415892

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-methylquinoline-4-carboxylate?
The IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-methylquinoline-4-carboxylate (CID 8002860) is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-methylquinoline-4-carboxylate.
What is the SMILES notation for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-methylquinoline-4-carboxylate?
The canonical SMILES for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCc2c(C)nn(-c3ccccc3)c2Cl)c2ccccc2n1.
What is the InChIKey of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-methylquinoline-4-carboxylate?
The InChIKey is IRXXTLSYYAJXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-14-12-18(17-10-6-7-11-20(17)24-14)22(27)28-13-19-15(2)25-26(21(19)23)16-8-4-3-5-9-16/h3-12H,13H2,1-2H3.
What are the key properties of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-methylquinoline-4-carboxylate?
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-methylquinoline-4-carboxylate has a molecular weight of 391.86 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 8002860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).