(3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

C20H17ClN2O4 — CID 8576440

IUPAC(3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cccc(COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c1
InChIInChI=1S/C20H17ClN2O4/c1-13-17(18(21)23(22-13)16-9-4-3-5-10-16)20(25)27-12-14-7-6-8-15(11-14)19(24)26-2/h3-11H,12H2,1-2H3
InChIKeyNAGIPUWXBXKPJZ-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.98
Rot. Bonds5

About (3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

(3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 8576440) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID8576440
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name(3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cccc(COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c1
InChIInChI=1S/C20H17ClN2O4/c1-13-17(18(21)23(22-13)16-9-4-3-5-10-16)20(25)27-12-14-7-6-8-15(11-14)19(24)26-2/h3-11H,12H2,1-2H3
InChIKeyNAGIPUWXBXKPJZ-UHFFFAOYSA-N
XLogP3.98
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576074
(3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 18225000
(2-methoxyphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576204
[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576370
(2,5-dimethoxyphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8879677
methyl 4-[[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]benzoate
CID 46601601
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576220
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate
CID 46607202
[2-(2-carbamoylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 7557582
methyl 3-[(4-methylbenzoyl)oxymethyl]benzoate
CID 78759931
methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate
CID 42980004
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913575

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of (3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (CID 8576440) is (3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is COC(=O)c1cccc(COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c1.
What is the InChIKey of (3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is NAGIPUWXBXKPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-13-17(18(21)23(22-13)16-9-4-3-5-10-16)20(25)27-12-14-7-6-8-15(11-14)19(24)26-2/h3-11H,12H2,1-2H3.
What are the key properties of (3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
(3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 384.82 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 8576440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).