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

C20H19ClN2O4 — CID 2894925

IUPACethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(C(=O)c2ccc(Cl)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C20H19ClN2O4/c1-3-27-20(25)18-16(12-6-10-15(26-2)11-7-12)17(22-23-18)19(24)13-4-8-14(21)9-5-13/h4-11,16-17,22H,3H2,1-2H3
InChIKeyCYJBRCZYDDZRBA-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.21
Rot. Bonds6

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

ethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 2894925) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is ethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID2894925
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Nameethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(C(=O)c2ccc(Cl)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C20H19ClN2O4/c1-3-27-20(25)18-16(12-6-10-15(26-2)11-7-12)17(22-23-18)19(24)13-4-8-14(21)9-5-13/h4-11,16-17,22H,3H2,1-2H3
InChIKeyCYJBRCZYDDZRBA-UHFFFAOYSA-N
XLogP3.21
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 2894925) is ethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is CCOC(=O)C1=NNC(C(=O)c2ccc(Cl)cc2)C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is CYJBRCZYDDZRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-3-27-20(25)18-16(12-6-10-15(26-2)11-7-12)17(22-23-18)19(24)13-4-8-14(21)9-5-13/h4-11,16-17,22H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
ethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 386.84 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 2894925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).