(4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone

C20H21ClN2O3 — CID 71203505

IUPAC(4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)C(C)(C)C2)cc1OC
InChIInChI=1S/C20H21ClN2O3/c1-20(2)12-16(14-7-10-17(25-3)18(11-14)26-4)22-23(20)19(24)13-5-8-15(21)9-6-13/h5-11H,12H2,1-4H3
InChIKeyFXLLBGSVLZEWKY-UHFFFAOYSA-N
MW372.85 g/mol
LogP4.39
Rot. Bonds4

About (4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone

(4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone (PubChem CID 71203505) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone
PubChem CID71203505
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name(4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)C(C)(C)C2)cc1OC
InChIInChI=1S/C20H21ClN2O3/c1-20(2)12-16(14-7-10-17(25-3)18(11-14)26-4)22-23(20)19(24)13-5-8-15(21)9-6-13/h5-11H,12H2,1-4H3
InChIKeyFXLLBGSVLZEWKY-UHFFFAOYSA-N
XLogP4.39
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone (CID 71203505) is (4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone is COc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)C(C)(C)C2)cc1OC.
What is the InChIKey of (4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone?
The InChIKey is FXLLBGSVLZEWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-20(2)12-16(14-7-10-17(25-3)18(11-14)26-4)22-23(20)19(24)13-5-8-15(21)9-6-13/h5-11H,12H2,1-4H3.
What are the key properties of (4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone?
(4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone has a molecular weight of 372.85 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 71203505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).