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

C21H16ClN3O2 — CID 27677382

IUPAC(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl quinoline-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1COC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C21H16ClN3O2/c1-14-17(20(22)25(24-14)16-8-3-2-4-9-16)13-27-21(26)19-12-11-15-7-5-6-10-18(15)23-19/h2-12H,13H2,1H3
InChIKeyVGJHQEGYJPQIAM-UHFFFAOYSA-N
MW377.83 g/mol
LogP4.74
Rot. Bonds4

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

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl quinoline-2-carboxylate (PubChem CID 27677382) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl quinoline-2-carboxylate.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl quinoline-2-carboxylate
PubChem CID27677382
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl quinoline-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1COC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C21H16ClN3O2/c1-14-17(20(22)25(24-14)16-8-3-2-4-9-16)13-27-21(26)19-12-11-15-7-5-6-10-18(15)23-19/h2-12H,13H2,1H3
InChIKeyVGJHQEGYJPQIAM-UHFFFAOYSA-N
XLogP4.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-methylquinoline-4-carboxylate
CID 8002860
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate
CID 46607202
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide
CID 2401258
(4-chlorophenyl)methyl quinoline-2-carboxylate
CID 2630806
(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
(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 3-(4-methylpyrazol-1-yl)propanoate
CID 60554109
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9194179
(4-phenylphenyl)methyl quinoline-2-carboxylate
CID 4968223
(3-methylphenyl)methyl quinoline-2-carboxylate
CID 7813134
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 46608891

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl quinoline-2-carboxylate?
The IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl quinoline-2-carboxylate (CID 27677382) is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl quinoline-2-carboxylate.
What is the SMILES notation for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl quinoline-2-carboxylate?
The canonical SMILES for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl quinoline-2-carboxylate is Cc1nn(-c2ccccc2)c(Cl)c1COC(=O)c1ccc2ccccc2n1.
What is the InChIKey of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl quinoline-2-carboxylate?
The InChIKey is VGJHQEGYJPQIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c1-14-17(20(22)25(24-14)16-8-3-2-4-9-16)13-27-21(26)19-12-11-15-7-5-6-10-18(15)23-19/h2-12H,13H2,1H3.
What are the key properties of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl quinoline-2-carboxylate?
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl quinoline-2-carboxylate has a molecular weight of 377.83 g/mol, XLogP of 4.74, 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 quinoline-2-carboxylate is sourced from PubChem (CID 27677382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).