1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid

C19H21N5O3 — CID 119206644

IUPAC1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C)n(C(C)CC(=O)Nc2ccccc2-n2ccc(C(=O)O)n2)n1
InChIInChI=1S/C19H21N5O3/c1-12-10-13(2)24(21-12)14(3)11-18(25)20-15-6-4-5-7-17(15)23-9-8-16(22-23)19(26)27/h4-10,14H,11H2,1-3H3,(H,20,25)(H,26,27)
InChIKeyLQNLHYZIKXRKPL-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.97
Rot. Bonds6

About 1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid

1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid (PubChem CID 119206644) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid
PubChem CID119206644
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C)n(C(C)CC(=O)Nc2ccccc2-n2ccc(C(=O)O)n2)n1
InChIInChI=1S/C19H21N5O3/c1-12-10-13(2)24(21-12)14(3)11-18(25)20-15-6-4-5-7-17(15)23-9-8-16(22-23)19(26)27/h4-10,14H,11H2,1-3H3,(H,20,25)(H,26,27)
InChIKeyLQNLHYZIKXRKPL-UHFFFAOYSA-N
XLogP2.97
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid (CID 119206644) is 1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid is Cc1cc(C)n(C(C)CC(=O)Nc2ccccc2-n2ccc(C(=O)O)n2)n1.
What is the InChIKey of 1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is LQNLHYZIKXRKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-12-10-13(2)24(21-12)14(3)11-18(25)20-15-6-4-5-7-17(15)23-9-8-16(22-23)19(26)27/h4-10,14H,11H2,1-3H3,(H,20,25)(H,26,27).
What are the key properties of 1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid?
1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 119206644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).