3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid

C11H18N4O3 — CID 61198123

IUPAC3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
SMILESCn1cc(NC(=O)NC(C(=O)O)C(C)(C)C)cn1
InChIInChI=1S/C11H18N4O3/c1-11(2,3)8(9(16)17)14-10(18)13-7-5-12-15(4)6-7/h5-6,8H,1-4H3,(H,16,17)(H2,13,14,18)
InChIKeyWZFVFMKOODZGAY-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.04
Rot. Bonds3

About 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid

3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid (PubChem CID 61198123) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
PubChem CID61198123
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
SMILESCn1cc(NC(=O)NC(C(=O)O)C(C)(C)C)cn1
InChIInChI=1S/C11H18N4O3/c1-11(2,3)8(9(16)17)14-10(18)13-7-5-12-15(4)6-7/h5-6,8H,1-4H3,(H,16,17)(H2,13,14,18)
InChIKeyWZFVFMKOODZGAY-UHFFFAOYSA-N
XLogP1.04
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid (CID 61198123) is 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid is Cn1cc(NC(=O)NC(C(=O)O)C(C)(C)C)cn1.
What is the InChIKey of 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
The InChIKey is WZFVFMKOODZGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2,3)8(9(16)17)14-10(18)13-7-5-12-15(4)6-7/h5-6,8H,1-4H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61198123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).