4-[5-amino-4-(3,4-dimethoxyphenyl)pyrazol-1-yl]benzoate

C18H16N3O4- — CID 7172028

IUPAC4-[5-amino-4-(3,4-dimethoxyphenyl)pyrazol-1-yl]benzoate
SMILESCOc1ccc(-c2cnn(-c3ccc(C(=O)[O-])cc3)c2N)cc1OC
InChIInChI=1S/C18H17N3O4/c1-24-15-8-5-12(9-16(15)25-2)14-10-20-21(17(14)19)13-6-3-11(4-7-13)18(22)23/h3-10H,19H2,1-2H3,(H,22,23)/p-1
InChIKeyQGBQUZAZSBXAQH-UHFFFAOYSA-M
MW338.34 g/mol
LogP1.50
Rot. Bonds5

About 4-[5-amino-4-(3,4-dimethoxyphenyl)pyrazol-1-yl]benzoate

4-[5-amino-4-(3,4-dimethoxyphenyl)pyrazol-1-yl]benzoate (PubChem CID 7172028) has the molecular formula C18H16N3O4- and a molecular weight of 338.34 g/mol. Its IUPAC name is 4-[5-amino-4-(3,4-dimethoxyphenyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Name4-[5-amino-4-(3,4-dimethoxyphenyl)pyrazol-1-yl]benzoate
PubChem CID7172028
Molecular FormulaC18H16N3O4-
Molecular Weight338.34 g/mol
Exact Mass338.11
IUPAC Name4-[5-amino-4-(3,4-dimethoxyphenyl)pyrazol-1-yl]benzoate
SMILESCOc1ccc(-c2cnn(-c3ccc(C(=O)[O-])cc3)c2N)cc1OC
InChIInChI=1S/C18H17N3O4/c1-24-15-8-5-12(9-16(15)25-2)14-10-20-21(17(14)19)13-6-3-11(4-7-13)18(22)23/h3-10H,19H2,1-2H3,(H,22,23)/p-1
InChIKeyQGBQUZAZSBXAQH-UHFFFAOYSA-M
XLogP1.50
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-4-(3,4-dimethoxyphenyl)pyrazol-1-yl]benzoate?
The IUPAC name of 4-[5-amino-4-(3,4-dimethoxyphenyl)pyrazol-1-yl]benzoate (CID 7172028) is 4-[5-amino-4-(3,4-dimethoxyphenyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for 4-[5-amino-4-(3,4-dimethoxyphenyl)pyrazol-1-yl]benzoate?
The canonical SMILES for 4-[5-amino-4-(3,4-dimethoxyphenyl)pyrazol-1-yl]benzoate is COc1ccc(-c2cnn(-c3ccc(C(=O)[O-])cc3)c2N)cc1OC.
What is the InChIKey of 4-[5-amino-4-(3,4-dimethoxyphenyl)pyrazol-1-yl]benzoate?
The InChIKey is QGBQUZAZSBXAQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N3O4/c1-24-15-8-5-12(9-16(15)25-2)14-10-20-21(17(14)19)13-6-3-11(4-7-13)18(22)23/h3-10H,19H2,1-2H3,(H,22,23)/p-1.
What are the key properties of 4-[5-amino-4-(3,4-dimethoxyphenyl)pyrazol-1-yl]benzoate?
4-[5-amino-4-(3,4-dimethoxyphenyl)pyrazol-1-yl]benzoate has a molecular weight of 338.34 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-4-(3,4-dimethoxyphenyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 7172028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).