2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbutanoic acid

C11H17N3O3 — CID 43583174

IUPAC2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1n[nH]c(C)c1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H17N3O3/c1-5(2)9(11(16)17)12-10(15)8-6(3)13-14-7(8)4/h5,9H,1-4H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyKNEKXADFBZJBMN-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.87
Rot. Bonds4

About 2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbutanoic acid

2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 43583174) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbutanoic acid
PubChem CID43583174
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1n[nH]c(C)c1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H17N3O3/c1-5(2)9(11(16)17)12-10(15)8-6(3)13-14-7(8)4/h5,9H,1-4H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyKNEKXADFBZJBMN-UHFFFAOYSA-N
XLogP0.87
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbutanoic acid (CID 43583174) is 2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbutanoic acid is Cc1n[nH]c(C)c1C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is KNEKXADFBZJBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-5(2)9(11(16)17)12-10(15)8-6(3)13-14-7(8)4/h5,9H,1-4H3,(H,12,15)(H,13,14)(H,16,17).
What are the key properties of 2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbutanoic acid?
2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 43583174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).