(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide

C14H20ClN3O2 — CID 103751417

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NC1CCCC1CO
InChIInChI=1S/C14H20ClN3O2/c1-9-11(14(15)18(2)17-9)6-7-13(20)16-12-5-3-4-10(12)8-19/h6-7,10,12,19H,3-5,8H2,1-2H3,(H,16,20)/b7-6+
InChIKeyIIZSOSVQLYSPJY-VOTSOKGWSA-N
MW297.79 g/mol
LogP1.67
Rot. Bonds4

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide (PubChem CID 103751417) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide
PubChem CID103751417
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NC1CCCC1CO
InChIInChI=1S/C14H20ClN3O2/c1-9-11(14(15)18(2)17-9)6-7-13(20)16-12-5-3-4-10(12)8-19/h6-7,10,12,19H,3-5,8H2,1-2H3,(H,16,20)/b7-6+
InChIKeyIIZSOSVQLYSPJY-VOTSOKGWSA-N
XLogP1.67
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.67
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 (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide (CID 103751417) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide is Cc1nn(C)c(Cl)c1/C=C/C(=O)NC1CCCC1CO.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide?
The InChIKey is IIZSOSVQLYSPJY-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-9-11(14(15)18(2)17-9)6-7-13(20)16-12-5-3-4-10(12)8-19/h6-7,10,12,19H,3-5,8H2,1-2H3,(H,16,20)/b7-6+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide has a molecular weight of 297.79 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide is sourced from PubChem (CID 103751417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).