3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid

C11H18N4O3 — CID 80689431

IUPAC3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCCc1cnn(C)c1
InChIInChI=1S/C11H18N4O3/c1-8(5-10(16)17)14-11(18)12-4-3-9-6-13-15(2)7-9/h6-8H,3-5H2,1-2H3,(H,16,17)(H2,12,14,18)
InChIKeySTHLAKVPJGYJOJ-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.12
Rot. Bonds6

About 3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid

3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 80689431) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
PubChem CID80689431
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCCc1cnn(C)c1
InChIInChI=1S/C11H18N4O3/c1-8(5-10(16)17)14-11(18)12-4-3-9-6-13-15(2)7-9/h6-8H,3-5H2,1-2H3,(H,16,17)(H2,12,14,18)
InChIKeySTHLAKVPJGYJOJ-UHFFFAOYSA-N
XLogP0.12
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid
CID 80689022
(2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid
CID 80688858
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid
CID 80689102
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 111454562
4-amino-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 80689101
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 80689654
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylurea
CID 47239068
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)urea
CID 51083632
5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid
CID 82848999
2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide
CID 80688704
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid
CID 103004675
3-(methylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]propanamide
CID 80682637

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid (CID 80689431) is 3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid is CC(CC(=O)O)NC(=O)NCCc1cnn(C)c1.
What is the InChIKey of 3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is STHLAKVPJGYJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-8(5-10(16)17)14-11(18)12-4-3-9-6-13-15(2)7-9/h6-8H,3-5H2,1-2H3,(H,16,17)(H2,12,14,18).
What are the key properties of 3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 80689431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).