3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid

C10H16N4O4 — CID 114159367

IUPAC3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(NC(=O)NC(C(=O)O)C(C)O)c1cn[nH]c1
InChIInChI=1S/C10H16N4O4/c1-5(7-3-11-12-4-7)13-10(18)14-8(6(2)15)9(16)17/h3-6,8,15H,1-2H3,(H,11,12)(H,16,17)(H2,13,14,18)
InChIKeyDXWOLNDIVRKAOV-UHFFFAOYSA-N
MW256.26 g/mol
LogP-0.40
Rot. Bonds5

About 3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid

3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 114159367) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid
PubChem CID114159367
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(NC(=O)NC(C(=O)O)C(C)O)c1cn[nH]c1
InChIInChI=1S/C10H16N4O4/c1-5(7-3-11-12-4-7)13-10(18)14-8(6(2)15)9(16)17/h3-6,8,15H,1-2H3,(H,11,12)(H,16,17)(H2,13,14,18)
InChIKeyDXWOLNDIVRKAOV-UHFFFAOYSA-N
XLogP-0.40
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 104965687
2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]pentanoic acid
CID 113364525
(2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid
CID 104966379
(2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966036
(2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 114286382
4,4-dimethyl-2-[[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 106215800
3,6-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]benzoic acid
CID 106208660
5-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]pentanoic acid
CID 106215666
3-methoxy-4-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 106215570
N-[1-(1H-pyrazol-4-yl)ethyl]butanamide
CID 103856506
4-methyl-6-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]hexanoic acid
CID 106215523
2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 106215558

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid (CID 114159367) is 3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid is CC(NC(=O)NC(C(=O)O)C(C)O)c1cn[nH]c1.
What is the InChIKey of 3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is DXWOLNDIVRKAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-5(7-3-11-12-4-7)13-10(18)14-8(6(2)15)9(16)17/h3-6,8,15H,1-2H3,(H,11,12)(H,16,17)(H2,13,14,18).
What are the key properties of 3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 256.26 g/mol, XLogP of -0.40, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114159367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).