4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid

C14H23N3O3 — CID 107474489

IUPAC4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid
SMILESCC(C(=O)NCC(CC(C)(C)C)C(=O)O)n1cccn1
InChIInChI=1S/C14H23N3O3/c1-10(17-7-5-6-16-17)12(18)15-9-11(13(19)20)8-14(2,3)4/h5-7,10-11H,8-9H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyBQPOJRBDHULXTF-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.70
Rot. Bonds6

About 4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid

4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid (PubChem CID 107474489) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid
PubChem CID107474489
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid
SMILESCC(C(=O)NCC(CC(C)(C)C)C(=O)O)n1cccn1
InChIInChI=1S/C14H23N3O3/c1-10(17-7-5-6-16-17)12(18)15-9-11(13(19)20)8-14(2,3)4/h5-7,10-11H,8-9H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyBQPOJRBDHULXTF-UHFFFAOYSA-N
XLogP1.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]butanoic acid
CID 65220604
2-methyl-3-(2-pyrazol-1-ylpropanoylamino)propanoic acid
CID 62676010
N-(2-amino-2-methylpropyl)-2-pyrazol-1-ylpropanamide;dihydrochloride
CID 119626027
5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid
CID 65493074
(2S)-N-[(2R)-2-phenoxypropyl]-2-pyrazol-1-ylpropanamide
CID 96541424
(2S)-N-[(2S)-2-phenoxypropyl]-2-pyrazol-1-ylpropanamide
CID 96541422
N-(1-amino-2-methylpropan-2-yl)-2-pyrazol-1-ylpropanamide;dihydrochloride
CID 119521574
3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid
CID 43211034
N-(3,3-diphenylpropyl)-2-pyrazol-1-ylpropanamide
CID 134060458
N-(1-hydroxy-2-phenylpropan-2-yl)-2-pyrazol-1-ylpropanamide
CID 105058962
N-phenyl-2-pyrazol-1-ylpropanamide
CID 42949018
N-(4-hydroxybutan-2-yl)-2-pyrazol-1-ylpropanamide
CID 81047310

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid (CID 107474489) is 4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid is CC(C(=O)NCC(CC(C)(C)C)C(=O)O)n1cccn1.
What is the InChIKey of 4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid?
The InChIKey is BQPOJRBDHULXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10(17-7-5-6-16-17)12(18)15-9-11(13(19)20)8-14(2,3)4/h5-7,10-11H,8-9H2,1-4H3,(H,15,18)(H,19,20).
What are the key properties of 4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid?
4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid is sourced from PubChem (CID 107474489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).