(3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

C19H16ClFN2O2 — CID 18225000

IUPAC(3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1cccc(COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)c1
InChIInChI=1S/C19H16ClFN2O2/c1-12-4-3-5-14(10-12)11-25-19(24)17-13(2)22-23(18(17)20)16-8-6-15(21)7-9-16/h3-10H,11H2,1-2H3
InChIKeyCRVXCMLVTHPZGM-UHFFFAOYSA-N
MW358.80 g/mol
LogP4.64
Rot. Bonds4

About (3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

(3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 18225000) has the molecular formula C19H16ClFN2O2 and a molecular weight of 358.80 g/mol. Its IUPAC name is (3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID18225000
Molecular FormulaC19H16ClFN2O2
Molecular Weight358.80 g/mol
Exact Mass358.09
IUPAC Name(3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1cccc(COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)c1
InChIInChI=1S/C19H16ClFN2O2/c1-12-4-3-5-14(10-12)11-25-19(24)17-13(2)22-23(18(17)20)16-8-6-15(21)7-9-16/h3-10H,11H2,1-2H3
InChIKeyCRVXCMLVTHPZGM-UHFFFAOYSA-N
XLogP4.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576440
(3-fluoro-4-methoxyphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576074
[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691048
(3,3-dimethyl-2-oxobutyl) 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691012
[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7690917
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 41225922
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 41388768
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691024
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7690919
(3-methylphenyl)methyl 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 42585510
(2-methoxyphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576204
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691017

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of (3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (CID 18225000) is (3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for (3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for (3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is Cc1cccc(COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)c1.
What is the InChIKey of (3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is CRVXCMLVTHPZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O2/c1-12-4-3-5-14(10-12)11-25-19(24)17-13(2)22-23(18(17)20)16-8-6-15(21)7-9-16/h3-10H,11H2,1-2H3.
What are the key properties of (3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
(3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 358.80 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 18225000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).