3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid

C13H21N3O3 — CID 103790736

IUPAC3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCc1nn(C)cc1C(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-8-9(7-16(6)15-8)10(17)14-13(4,5)12(2,3)11(18)19/h7H,1-6H3,(H,14,17)(H,18,19)
InChIKeyRPZDCUFVJBNPQV-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.35
Rot. Bonds4

About 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid

3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid (PubChem CID 103790736) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
PubChem CID103790736
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCc1nn(C)cc1C(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-8-9(7-16(6)15-8)10(17)14-13(4,5)12(2,3)11(18)19/h7H,1-6H3,(H,14,17)(H,18,19)
InChIKeyRPZDCUFVJBNPQV-UHFFFAOYSA-N
XLogP1.35
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 102810224
N-tert-butyl-1,3-dimethylpyrazole-4-carboxamide
CID 42352825
4-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 103790571
N-(1-amino-2-phenylpropan-2-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 102802495
N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 106168814
N-(1-chloro-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 106168062
N-[3-(aminomethyl)pentan-3-yl]-1,3-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119568953
3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 107464162
2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 102810141
N-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethylpyrazole-4-carboxamide
CID 103820667
1,3-dimethylpyrazole-4-carboxylic acid;ethane
CID 142969611
(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 103791188

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid (CID 103790736) is 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid is Cc1nn(C)cc1C(=O)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is RPZDCUFVJBNPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8-9(7-16(6)15-8)10(17)14-13(4,5)12(2,3)11(18)19/h7H,1-6H3,(H,14,17)(H,18,19).
What are the key properties of 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 103790736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).