methyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

C19H17ClN2O4 — CID 2928896

IUPACmethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC(C(=O)c2ccc(Cl)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C19H17ClN2O4/c1-25-14-9-5-11(6-10-14)15-16(21-22-17(15)19(24)26-2)18(23)12-3-7-13(20)8-4-12/h3-10,15-16,21H,1-2H3
InChIKeyREVJLUNGAAKXGM-UHFFFAOYSA-N
MW372.81 g/mol
LogP2.82
Rot. Bonds5

About methyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

methyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 2928896) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is methyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID2928896
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Namemethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC(C(=O)c2ccc(Cl)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C19H17ClN2O4/c1-25-14-9-5-11(6-10-14)15-16(21-22-17(15)19(24)26-2)18(23)12-3-7-13(20)8-4-12/h3-10,15-16,21H,1-2H3
InChIKeyREVJLUNGAAKXGM-UHFFFAOYSA-N
XLogP2.82
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 2928896) is methyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is COC(=O)C1=NNC(C(=O)c2ccc(Cl)cc2)C1c1ccc(OC)cc1.
What is the InChIKey of methyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is REVJLUNGAAKXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-25-14-9-5-11(6-10-14)15-16(21-22-17(15)19(24)26-2)18(23)12-3-7-13(20)8-4-12/h3-10,15-16,21H,1-2H3.
What are the key properties of methyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
methyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 372.81 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 2928896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).