4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid

C12H20ClN3O2 — CID 64703087

IUPAC4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CC(C)n1cc(Cl)cn1)C(=O)O
InChIInChI=1S/C12H20ClN3O2/c1-8(2)15-12(4,11(17)18)5-9(3)16-7-10(13)6-14-16/h6-9,15H,5H2,1-4H3,(H,17,18)
InChIKeyRKJNLGUPAANROD-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.33
Rot. Bonds6

About 4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid

4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 64703087) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is 4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID64703087
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Name4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CC(C)n1cc(Cl)cn1)C(=O)O
InChIInChI=1S/C12H20ClN3O2/c1-8(2)15-12(4,11(17)18)5-9(3)16-7-10(13)6-14-16/h6-9,15H,5H2,1-4H3,(H,17,18)
InChIKeyRKJNLGUPAANROD-UHFFFAOYSA-N
XLogP2.33
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.33
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)pentanamide
CID 64705270
4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64708146
methyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate
CID 64705428
ethyl 4-(4-chloropyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoate
CID 64705271
ethyl 2-amino-4-(4-chloropyrazol-1-yl)-2-methylpentanoate
CID 64705267
(2S)-2-(4-chloropyrazol-1-yl)propanoic acid
CID 7026118
4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64708137
4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid
CID 64705445
4-(4-chloropyrazol-1-yl)-2-methyl-2-(propylamino)pentan-1-ol
CID 64809659
4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64705170
2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
CID 19538486
(2R)-2-(4-chloropyrazol-1-yl)butanoic acid
CID 7017286

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid (CID 64703087) is 4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid is CC(C)NC(C)(CC(C)n1cc(Cl)cn1)C(=O)O.
What is the InChIKey of 4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is RKJNLGUPAANROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2/c1-8(2)15-12(4,11(17)18)5-9(3)16-7-10(13)6-14-16/h6-9,15H,5H2,1-4H3,(H,17,18).
What are the key properties of 4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 273.76 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 64703087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).