(2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid

C14H23N3O4 — CID 72912017

IUPAC(2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCCn1nc(CC(C)C)cc1C(=O)N[C@@H](C(=O)O)[C@H](C)O
InChIInChI=1S/C14H23N3O4/c1-5-17-11(7-10(16-17)6-8(2)3)13(19)15-12(9(4)18)14(20)21/h7-9,12,18H,5-6H2,1-4H3,(H,15,19)(H,20,21)/t9-,12+/m0/s1
InChIKeyXNEVPSJOOOZIEI-JOYOIKCWSA-N
MW297.36 g/mol
LogP0.67
Rot. Bonds7

About (2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid

(2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 72912017) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is (2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid
PubChem CID72912017
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name(2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCCn1nc(CC(C)C)cc1C(=O)N[C@@H](C(=O)O)[C@H](C)O
InChIInChI=1S/C14H23N3O4/c1-5-17-11(7-10(16-17)6-8(2)3)13(19)15-12(9(4)18)14(20)21/h7-9,12,18H,5-6H2,1-4H3,(H,15,19)(H,20,21)/t9-,12+/m0/s1
InChIKeyXNEVPSJOOOZIEI-JOYOIKCWSA-N
XLogP0.67
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

(2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid
CID 104965026
2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid
CID 43170287
1-ethyl-3-(2-methylpropyl)-N-[(1S)-1-(6-methyl-2-pyridinyl)ethyl]pyrazole-5-carboxamide
CID 97110787
(2S,3R)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964855
1-ethyl-N-[1-(4-methylphenyl)cyclopropyl]-3-(2-methylpropyl)pyrazole-5-carboxamide
CID 72933924
1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2-methylpropyl)pyrazole-5-carboxamide
CID 70730522
2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357745
(2R)-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutanoic acid
CID 66120326
(2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964424
3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid
CID 113415859
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1-ethyl-3-(2-methylpropyl)pyrazole-5-carboxamide
CID 72905914
ethane;1-ethyl-N-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 176998703

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid (CID 72912017) is (2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid is CCn1nc(CC(C)C)cc1C(=O)N[C@@H](C(=O)O)[C@H](C)O.
What is the InChIKey of (2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid?
The InChIKey is XNEVPSJOOOZIEI-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-5-17-11(7-10(16-17)6-8(2)3)13(19)15-12(9(4)18)14(20)21/h7-9,12,18H,5-6H2,1-4H3,(H,15,19)(H,20,21)/t9-,12+/m0/s1.
What are the key properties of (2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid?
(2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 297.36 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 72912017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).