2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid

C17H21N3O3 — CID 119954871

IUPAC2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cnn(-c2ccccc2C)c1
InChIInChI=1S/C17H21N3O3/c1-4-13(3)19(11-16(21)22)17(23)14-9-18-20(10-14)15-8-6-5-7-12(15)2/h5-10,13H,4,11H2,1-3H3,(H,21,22)
InChIKeyWQEWDVSADNKHJR-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.51
Rot. Bonds6

About 2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid

2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid (PubChem CID 119954871) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid
PubChem CID119954871
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cnn(-c2ccccc2C)c1
InChIInChI=1S/C17H21N3O3/c1-4-13(3)19(11-16(21)22)17(23)14-9-18-20(10-14)15-8-6-5-7-12(15)2/h5-10,13H,4,11H2,1-3H3,(H,21,22)
InChIKeyWQEWDVSADNKHJR-UHFFFAOYSA-N
XLogP2.51
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid (CID 119954871) is 2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1cnn(-c2ccccc2C)c1.
What is the InChIKey of 2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid?
The InChIKey is WQEWDVSADNKHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-4-13(3)19(11-16(21)22)17(23)14-9-18-20(10-14)15-8-6-5-7-12(15)2/h5-10,13H,4,11H2,1-3H3,(H,21,22).
What are the key properties of 2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid?
2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 119954871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).