3-[(1-ethylpyrazol-3-yl)carbamoylamino]-3-methylbutanoic acid

C11H18N4O3 — CID 114251038

IUPAC3-[(1-ethylpyrazol-3-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCCn1ccc(NC(=O)NC(C)(C)CC(=O)O)n1
InChIInChI=1S/C11H18N4O3/c1-4-15-6-5-8(14-15)12-10(18)13-11(2,3)7-9(16)17/h5-6H,4,7H2,1-3H3,(H,16,17)(H2,12,13,14,18)
InChIKeyWJEKYUAXLSHCNP-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.28
Rot. Bonds5

About 3-[(1-ethylpyrazol-3-yl)carbamoylamino]-3-methylbutanoic acid

3-[(1-ethylpyrazol-3-yl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 114251038) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[(1-ethylpyrazol-3-yl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(1-ethylpyrazol-3-yl)carbamoylamino]-3-methylbutanoic acid
PubChem CID114251038
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-[(1-ethylpyrazol-3-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCCn1ccc(NC(=O)NC(C)(C)CC(=O)O)n1
InChIInChI=1S/C11H18N4O3/c1-4-15-6-5-8(14-15)12-10(18)13-11(2,3)7-9(16)17/h5-6H,4,7H2,1-3H3,(H,16,17)(H2,12,13,14,18)
InChIKeyWJEKYUAXLSHCNP-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid
CID 114250817
2-[(1-ethylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114251102
5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylic acid
CID 21258337
(2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 114251107
3-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701407
2-[4-[[(1-ethylpyrazol-3-yl)amino]methyl]phenyl]acetic acid
CID 114250987
N-(1-ethylpyrazol-3-yl)-2-sulfanylbutanamide
CID 130927400
2,6-dichloro-N-(1-ethylpyrazol-3-yl)pyridine-4-carboxamide
CID 114251518
2-methyl-2-[(1-methylpyrazol-3-yl)carbamoylamino]butanoic acid
CID 79801340
2-[3-(butanoylamino)pyrazol-1-yl]acetic acid
CID 119230770
6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19620237
3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700824

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrazol-3-yl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(1-ethylpyrazol-3-yl)carbamoylamino]-3-methylbutanoic acid (CID 114251038) is 3-[(1-ethylpyrazol-3-yl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(1-ethylpyrazol-3-yl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(1-ethylpyrazol-3-yl)carbamoylamino]-3-methylbutanoic acid is CCn1ccc(NC(=O)NC(C)(C)CC(=O)O)n1.
What is the InChIKey of 3-[(1-ethylpyrazol-3-yl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is WJEKYUAXLSHCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-4-15-6-5-8(14-15)12-10(18)13-11(2,3)7-9(16)17/h5-6H,4,7H2,1-3H3,(H,16,17)(H2,12,13,14,18).
What are the key properties of 3-[(1-ethylpyrazol-3-yl)carbamoylamino]-3-methylbutanoic acid?
3-[(1-ethylpyrazol-3-yl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrazol-3-yl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 114251038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).