3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid

C11H18N4O3 — CID 64702411

IUPAC3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1n[nH]c(C)c1NC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C11H18N4O3/c1-6-9(7(2)15-14-6)12-10(18)13-11(3,4)5-8(16)17/h5H2,1-4H3,(H,14,15)(H,16,17)(H2,12,13,18)
InChIKeyLNCIDFLGGLBUCA-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.40
Rot. Bonds4

About 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid

3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 64702411) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid
PubChem CID64702411
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1n[nH]c(C)c1NC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C11H18N4O3/c1-6-9(7(2)15-14-6)12-10(18)13-11(3,4)5-8(16)17/h5H2,1-4H3,(H,14,15)(H,16,17)(H2,12,13,18)
InChIKeyLNCIDFLGGLBUCA-UHFFFAOYSA-N
XLogP1.40
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea
CID 43547022
4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid
CID 16645428
(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005421
4-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]benzoic acid
CID 61202247
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbutanamide
CID 43546964
N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 43546603
3-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701407
(2S)-5-amino-2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-5-oxopentanoic acid
CID 61203190
3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83077990
N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582921
3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid
CID 61202435
3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238065

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid (CID 64702411) is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid is Cc1n[nH]c(C)c1NC(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is LNCIDFLGGLBUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-6-9(7(2)15-14-6)12-10(18)13-11(3,4)5-8(16)17/h5H2,1-4H3,(H,14,15)(H,16,17)(H2,12,13,18).
What are the key properties of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid?
3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.40, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 64702411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).