2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid

C12H18ClN3O3 — CID 122107248

IUPAC2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1c(Cl)c(C(=O)NC(CC(C)C)C(=O)O)nn1C
InChIInChI=1S/C12H18ClN3O3/c1-6(2)5-8(12(18)19)14-11(17)10-9(13)7(3)16(4)15-10/h6,8H,5H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyMZWRBISQLFOSDV-UHFFFAOYSA-N
MW287.75 g/mol
LogP1.61
Rot. Bonds5

About 2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid

2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 122107248) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid
PubChem CID122107248
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1c(Cl)c(C(=O)NC(CC(C)C)C(=O)O)nn1C
InChIInChI=1S/C12H18ClN3O3/c1-6(2)5-8(12(18)19)14-11(17)10-9(13)7(3)16(4)15-10/h6,8H,5H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyMZWRBISQLFOSDV-UHFFFAOYSA-N
XLogP1.61
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 110835406
(2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 28777199
(2R)-4-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid
CID 78975678
(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 96582780
4-chloro-1,5-dimethyl-N-[2-(propanoylamino)ethyl]pyrazole-3-carboxamide
CID 44823734
4-methyl-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]pentanoic acid
CID 43091764
(2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119361152
(2R)-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-4-methylpentanoic acid
CID 110835300
4-methyl-2-[(1-methylimidazole-4-carbonyl)amino]pentanoic acid
CID 107971121
4-chloro-1,5-dimethyl-N-[1-(6-methyl-3-pyridinyl)ethyl]pyrazole-3-carboxamide
CID 131908447
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 43170154
(2R)-4-methyl-2-[(1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]pentanoic acid
CID 119363452

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid (CID 122107248) is 2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid is Cc1c(Cl)c(C(=O)NC(CC(C)C)C(=O)O)nn1C.
What is the InChIKey of 2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is MZWRBISQLFOSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-6(2)5-8(12(18)19)14-11(17)10-9(13)7(3)16(4)15-10/h6,8H,5H2,1-4H3,(H,14,17)(H,18,19).
What are the key properties of 2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid?
2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 287.75 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 122107248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).