(4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

C19H16Cl2N2O2 — CID 50888431

IUPAC(4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1nn(-c2cccc(C(=O)OCc3ccc(Cl)cc3)c2)c(C)c1Cl
InChIInChI=1S/C19H16Cl2N2O2/c1-12-18(21)13(2)23(22-12)17-5-3-4-15(10-17)19(24)25-11-14-6-8-16(20)9-7-14/h3-10H,11H2,1-2H3
InChIKeyJYVAWEMXJWHLSZ-UHFFFAOYSA-N
MW375.26 g/mol
LogP5.15
Rot. Bonds4

About (4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

(4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 50888431) has the molecular formula C19H16Cl2N2O2 and a molecular weight of 375.26 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID50888431
Molecular FormulaC19H16Cl2N2O2
Molecular Weight375.26 g/mol
Exact Mass374.06
IUPAC Name(4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1nn(-c2cccc(C(=O)OCc3ccc(Cl)cc3)c2)c(C)c1Cl
InChIInChI=1S/C19H16Cl2N2O2/c1-12-18(21)13(2)23(22-12)17-5-3-4-15(10-17)19(24)25-11-14-6-8-16(20)9-7-14/h3-10H,11H2,1-2H3
InChIKeyJYVAWEMXJWHLSZ-UHFFFAOYSA-N
XLogP5.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.26
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 41194676
(4-chlorophenyl)methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 6459752
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-phenylbenzamide
CID 142429119
methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760298
(4-chlorophenyl)methyl 3,4-dichlorobenzoate
CID 977859
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948
(3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576440
butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760296
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(6-methoxy-3-pyridinyl)-N-methylbenzamide
CID 135331470
propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760299
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-phenylmethoxybenzamide
CID 26179891
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide
CID 158120747

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of (4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (CID 50888431) is (4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for (4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for (4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is Cc1nn(-c2cccc(C(=O)OCc3ccc(Cl)cc3)c2)c(C)c1Cl.
What is the InChIKey of (4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is JYVAWEMXJWHLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2/c1-12-18(21)13(2)23(22-12)17-5-3-4-15(10-17)19(24)25-11-14-6-8-16(20)9-7-14/h3-10H,11H2,1-2H3.
What are the key properties of (4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
(4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 375.26 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 50888431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).