1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid

C13H16ClN3O3 — CID 91943215

IUPAC1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid
SMILESCc1nn(C)c(Cl)c1C=CC(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C13H16ClN3O3/c1-8-9(11(14)17(2)16-8)4-5-10(18)15-13(12(19)20)6-3-7-13/h4-5H,3,6-7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyAXCSIEIMFNEONB-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.52
Rot. Bonds4

About 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid

1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid (PubChem CID 91943215) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid
PubChem CID91943215
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid
SMILESCc1nn(C)c(Cl)c1C=CC(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C13H16ClN3O3/c1-8-9(11(14)17(2)16-8)4-5-10(18)15-13(12(19)20)6-3-7-13/h4-5H,3,6-7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyAXCSIEIMFNEONB-UHFFFAOYSA-N
XLogP1.52
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid (CID 91943215) is 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid is Cc1nn(C)c(Cl)c1C=CC(=O)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid?
The InChIKey is AXCSIEIMFNEONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-8-9(11(14)17(2)16-8)4-5-10(18)15-13(12(19)20)6-3-7-13/h4-5H,3,6-7H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid?
1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 91943215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).