2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid

C11H18N4O3 — CID 79804393

IUPAC2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)Nc1cnn(C)c1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-4-11(5-2,9(16)17)14-10(18)13-8-6-12-15(3)7-8/h6-7H,4-5H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyLATVRJHUICVFPT-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.18
Rot. Bonds5

About 2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid

2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid (PubChem CID 79804393) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
PubChem CID79804393
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)Nc1cnn(C)c1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-4-11(5-2,9(16)17)14-10(18)13-8-6-12-15(3)7-8/h6-7H,4-5H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyLATVRJHUICVFPT-UHFFFAOYSA-N
XLogP1.18
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(hydroxymethyl)pentan-3-yl]-3-(1-methylpyrazol-4-yl)urea
CID 111925907
1-butyl-3-(1-methylpyrazol-4-yl)urea
CID 115581879
2-[(1-ethylpyrazol-4-yl)carbamoylamino]-2-methylbutanoic acid
CID 79800954
2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
2-[ethyl-[(1-methylpyrazol-4-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 62820413
2-[(1-methylpyrazol-4-yl)carbamoylamino]pentanoic acid
CID 61198130
2-[(1-methylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 61199626
3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 61198123
2-hydroxy-3-[(1-methylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 66166738
2-(aminomethyl)-2-methyl-N-(1-methylpyrazol-4-yl)butanamide
CID 114290367
6-[(1-methylpyrazol-4-yl)carbamoylamino]-6-oxohexanoic acid
CID 43535239
(2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 103927622

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid (CID 79804393) is 2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid is CCC(CC)(NC(=O)Nc1cnn(C)c1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
The InChIKey is LATVRJHUICVFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-4-11(5-2,9(16)17)14-10(18)13-8-6-12-15(3)7-8/h6-7H,4-5H2,1-3H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 79804393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).