5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

C17H13Cl2N3O2 — CID 118735619

IUPAC5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESNCc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H13Cl2N3O2/c18-13-6-5-12(7-14(13)19)22-16(8-15(21-22)17(23)24)11-3-1-10(9-20)2-4-11/h1-8H,9,20H2,(H,23,24)
InChIKeyXAYIFWDBQOVMPM-UHFFFAOYSA-N
MW362.22 g/mol
LogP4.00
Rot. Bonds4

About 5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (PubChem CID 118735619) has the molecular formula C17H13Cl2N3O2 and a molecular weight of 362.22 g/mol. Its IUPAC name is 5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
PubChem CID118735619
Molecular FormulaC17H13Cl2N3O2
Molecular Weight362.22 g/mol
Exact Mass361.04
IUPAC Name5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESNCc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H13Cl2N3O2/c18-13-6-5-12(7-14(13)19)22-16(8-15(21-22)17(23)24)11-3-1-10(9-20)2-4-11/h1-8H,9,20H2,(H,23,24)
InChIKeyXAYIFWDBQOVMPM-UHFFFAOYSA-N
XLogP4.00
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (CID 118735619) is 5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is NCc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is XAYIFWDBQOVMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2/c18-13-6-5-12(7-14(13)19)22-16(8-15(21-22)17(23)24)11-3-1-10(9-20)2-4-11/h1-8H,9,20H2,(H,23,24).
What are the key properties of 5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 362.22 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 118735619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).