4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid

C13H22ClN3O2 — CID 64708146

IUPAC4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCc1nn(C(C)CC(C)(NC(C)C)C(=O)O)cc1Cl
InChIInChI=1S/C13H22ClN3O2/c1-8(2)15-13(5,12(18)19)6-9(3)17-7-11(14)10(4)16-17/h7-9,15H,6H2,1-5H3,(H,18,19)
InChIKeyAAWFZZVXKMPRBK-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.64
Rot. Bonds6

About 4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid

4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 64708146) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID64708146
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCc1nn(C(C)CC(C)(NC(C)C)C(=O)O)cc1Cl
InChIInChI=1S/C13H22ClN3O2/c1-8(2)15-13(5,12(18)19)6-9(3)17-7-11(14)10(4)16-17/h7-9,15H,6H2,1-5H3,(H,18,19)
InChIKeyAAWFZZVXKMPRBK-UHFFFAOYSA-N
XLogP2.64
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64703087
4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64708137
4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanamide
CID 64705270
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64705630
(2R)-2-(4-chloro-3-methylpyrazol-1-yl)propan-1-amine
CID 42576127
(2S)-2-(4-chloro-3-methylpyrazol-1-yl)propanoate
CID 7026082
2-methyl-2-(propan-2-ylamino)-4-(3,4,5-trimethylpiperazin-1-yl)pentanoic acid
CID 114539433
2-methyl-2-(propan-2-ylamino)-4-(2-propylimidazol-1-yl)pentanoic acid
CID 64707106
ethyl 2-methyl-4-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)pentanoate
CID 64708562
4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64705170
2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid
CID 64711047
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid
CID 64708762

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid (CID 64708146) is 4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid is Cc1nn(C(C)CC(C)(NC(C)C)C(=O)O)cc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is AAWFZZVXKMPRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-8(2)15-13(5,12(18)19)6-9(3)17-7-11(14)10(4)16-17/h7-9,15H,6H2,1-5H3,(H,18,19).
What are the key properties of 4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 287.79 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 64708146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).