(2S)-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]hexanoic acid

C17H21N3O3 — CID 120615352

IUPAC(2S)-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cnn(-c2ccccc2C)c1)C(=O)O
InChIInChI=1S/C17H21N3O3/c1-3-4-8-14(17(22)23)19-16(21)13-10-18-20(11-13)15-9-6-5-7-12(15)2/h5-7,9-11,14H,3-4,8H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyOHMZNJQWTKLMMD-AWEZNQCLSA-N
MW315.37 g/mol
LogP2.55
Rot. Bonds7

About (2S)-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]hexanoic acid

(2S)-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]hexanoic acid (PubChem CID 120615352) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S)-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]hexanoic acid
PubChem CID120615352
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2S)-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cnn(-c2ccccc2C)c1)C(=O)O
InChIInChI=1S/C17H21N3O3/c1-3-4-8-14(17(22)23)19-16(21)13-10-18-20(11-13)15-9-6-5-7-12(15)2/h5-7,9-11,14H,3-4,8H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyOHMZNJQWTKLMMD-AWEZNQCLSA-N
XLogP2.55
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 119223849
(2S)-2-[[1-(2-fluorophenyl)pyrazole-4-carbonyl]amino]heptanoic acid
CID 99781228
(2S)-2-[(4-benzamidobenzoyl)amino]hexanoic acid
CID 120614965
2-[(1-methylpyrazole-4-carbonyl)amino]pentanoic acid
CID 43630219
(2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid
CID 120615170
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120537960
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912
2-[butan-2-yl-[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid
CID 119954871
(2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid
CID 120615364
(2S)-2-[(2-pyrazol-1-ylpyridine-4-carbonyl)amino]hexanoic acid
CID 120614797
(2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid
CID 93031784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]hexanoic acid (CID 120615352) is (2S)-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1cnn(-c2ccccc2C)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]hexanoic acid?
The InChIKey is OHMZNJQWTKLMMD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-4-8-14(17(22)23)19-16(21)13-10-18-20(11-13)15-9-6-5-7-12(15)2/h5-7,9-11,14H,3-4,8H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]hexanoic acid?
(2S)-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]hexanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 120615352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).