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

C20H23N3O3 — CID 89369072

IUPAC(3-aminophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cccc(N)c3)C(C)(C)C2)cc1OC
InChIInChI=1S/C20H23N3O3/c1-20(2)12-16(13-8-9-17(25-3)18(11-13)26-4)22-23(20)19(24)14-6-5-7-15(21)10-14/h5-11H,12,21H2,1-4H3
InChIKeyPCYOSQMKMQWVSH-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.31
Rot. Bonds4

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

(3-aminophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone (PubChem CID 89369072) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3-aminophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3-aminophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone
PubChem CID89369072
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(3-aminophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cccc(N)c3)C(C)(C)C2)cc1OC
InChIInChI=1S/C20H23N3O3/c1-20(2)12-16(13-8-9-17(25-3)18(11-13)26-4)22-23(20)19(24)14-6-5-7-15(21)10-14/h5-11H,12,21H2,1-4H3
InChIKeyPCYOSQMKMQWVSH-UHFFFAOYSA-N
XLogP3.31
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of (3-aminophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone (CID 89369072) is (3-aminophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (3-aminophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (3-aminophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone is COc1ccc(C2=NN(C(=O)c3cccc(N)c3)C(C)(C)C2)cc1OC.
What is the InChIKey of (3-aminophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone?
The InChIKey is PCYOSQMKMQWVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-20(2)12-16(13-8-9-17(25-3)18(11-13)26-4)22-23(20)19(24)14-6-5-7-15(21)10-14/h5-11H,12,21H2,1-4H3.
What are the key properties of (3-aminophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone?
(3-aminophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone has a molecular weight of 353.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 89369072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).