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

C12H19N3O3 — CID 103790571

IUPAC4-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1nn(C)cc1C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H19N3O3/c1-8-9(7-15(4)14-8)11(18)13-12(2,3)6-5-10(16)17/h7H,5-6H2,1-4H3,(H,13,18)(H,16,17)
InChIKeyLHUNAEMBRYHUND-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.10
Rot. Bonds5

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

4-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 103790571) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
PubChem CID103790571
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1nn(C)cc1C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H19N3O3/c1-8-9(7-15(4)14-8)11(18)13-12(2,3)6-5-10(16)17/h7H,5-6H2,1-4H3,(H,13,18)(H,16,17)
InChIKeyLHUNAEMBRYHUND-UHFFFAOYSA-N
XLogP1.10
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-1,3-dimethylpyrazole-4-carboxamide
CID 42352825
3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 103790736
5-[(1,3-dimethylpyrazole-4-carbonyl)amino]pentanoic acid
CID 103790923
N-(1-chloro-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 106168062
N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 106168814
4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid
CID 83091303
4-methyl-4-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]pentanoic acid
CID 62044160
N-(1-amino-2-phenylpropan-2-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 102802495
4-methyl-4-[(4-methyl-1,3-oxazole-5-carbonyl)amino]pentanoic acid
CID 81362881
4-[(2,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62044588
4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid
CID 114343317
N-[3-(aminomethyl)pentan-3-yl]-1,3-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119568953

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid (CID 103790571) is 4-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid is Cc1nn(C)cc1C(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is LHUNAEMBRYHUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8-9(7-15(4)14-8)11(18)13-12(2,3)6-5-10(16)17/h7H,5-6H2,1-4H3,(H,13,18)(H,16,17).
What are the key properties of 4-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid?
4-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 103790571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).