1-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]cyclobutane-1-carboxylic acid

C12H17N3O3 — CID 81158159

IUPAC1-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1n[nH]c(C)c1CC(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C12H17N3O3/c1-7-9(8(2)15-14-7)6-10(16)13-12(11(17)18)4-3-5-12/h3-6H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyXYPPBVSQZVEYPY-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.69
Rot. Bonds4

About 1-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]cyclobutane-1-carboxylic acid

1-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 81158159) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]cyclobutane-1-carboxylic acid
PubChem CID81158159
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1n[nH]c(C)c1CC(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C12H17N3O3/c1-7-9(8(2)15-14-7)6-10(16)13-12(11(17)18)4-3-5-12/h3-6H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyXYPPBVSQZVEYPY-UHFFFAOYSA-N
XLogP0.69
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]cyclobutane-1-carboxylic acid (CID 81158159) is 1-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]cyclobutane-1-carboxylic acid is Cc1n[nH]c(C)c1CC(=O)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is XYPPBVSQZVEYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7-9(8(2)15-14-7)6-10(16)13-12(11(17)18)4-3-5-12/h3-6H2,1-2H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 1-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]cyclobutane-1-carboxylic acid?
1-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81158159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).