(2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid

C12H17N3O5 — CID 66126115

IUPAC(2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid
SMILESCCn1nc(C)cc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-15-9(6-7(2)14-15)11(18)13-8(12(19)20)4-5-10(16)17/h6,8H,3-5H2,1-2H3,(H,13,18)(H,16,17)(H,19,20)/t8-/m0/s1
InChIKeyOHWQCUNYAFOJDQ-QMMMGPOBSA-N
MW283.28 g/mol
LogP0.26
Rot. Bonds7

About (2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid

(2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid (PubChem CID 66126115) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid
PubChem CID66126115
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid
SMILESCCn1nc(C)cc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-15-9(6-7(2)14-15)11(18)13-8(12(19)20)4-5-10(16)17/h6,8H,3-5H2,1-2H3,(H,13,18)(H,16,17)(H,19,20)/t8-/m0/s1
InChIKeyOHWQCUNYAFOJDQ-QMMMGPOBSA-N
XLogP0.26
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 80750940
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methoxypropanoic acid
CID 81077130
3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid
CID 113415859
(2S)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]pentanoic acid
CID 107564294
(2R)-5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-oxopentanoic acid
CID 107829989
(2R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-4-hydroxybutanoic acid
CID 107823246
(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039125
(2R)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-hydroxybutanoic acid
CID 107823484
2-ethyl-N-[(2R)-1-hydroxybutan-2-yl]-5-methylpyrazole-3-carboxamide
CID 103919961
2-ethyl-N-[(2R)-1-ethylsulfonylpropan-2-yl]-5-methylpyrazole-3-carboxamide
CID 96539646
2-[[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]acetyl]amino]acetic acid
CID 66127823
2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357745

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid (CID 66126115) is (2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid is CCn1nc(C)cc1C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid?
The InChIKey is OHWQCUNYAFOJDQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-15-9(6-7(2)14-15)11(18)13-8(12(19)20)4-5-10(16)17/h6,8H,3-5H2,1-2H3,(H,13,18)(H,16,17)(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid?
(2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid has a molecular weight of 283.28 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 66126115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).