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

C12H19N3O3 — CID 102801287

IUPAC2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid
SMILESCc1nn(C)cc1C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C12H19N3O3/c1-7(2)9(12(17)18)5-13-11(16)10-6-15(4)14-8(10)3/h6-7,9H,5H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyWAAYBZNDPKHHNM-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.82
Rot. Bonds5

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

2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid (PubChem CID 102801287) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid
PubChem CID102801287
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid
SMILESCc1nn(C)cc1C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C12H19N3O3/c1-7(2)9(12(17)18)5-13-11(16)10-6-15(4)14-8(10)3/h6-7,9H,5H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyWAAYBZNDPKHHNM-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833607
(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 103791188
3-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]pentanoic acid
CID 102801321
2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 113439190
N-(3-amino-3-hydroxyimino-2-methylpropyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102802153
N-(2-amino-3-ethylpentyl)-1,3-dimethylpyrazole-4-carboxamide
CID 114168450
N-(2-amino-2-cyclopropylethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 103872684
(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 96582780
N-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethylpyrazole-4-carboxamide
CID 103820667
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243155
2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid
CID 107095969
N-tert-butyl-1,3-dimethylpyrazole-4-carboxamide
CID 42352825

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid (CID 102801287) is 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid is Cc1nn(C)cc1C(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is WAAYBZNDPKHHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-7(2)9(12(17)18)5-13-11(16)10-6-15(4)14-8(10)3/h6-7,9H,5H2,1-4H3,(H,13,16)(H,17,18).
What are the key properties of 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid?
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 102801287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).