3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one

C15H22ClN3O2 — CID 76943940

IUPAC3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCc1nn(C)c(Cl)c1C=CC(=O)N1CCCC1CCCO
InChIInChI=1S/C15H22ClN3O2/c1-11-13(15(16)18(2)17-11)7-8-14(21)19-9-3-5-12(19)6-4-10-20/h7-8,12,20H,3-6,9-10H2,1-2H3
InChIKeyAYUFFMHIVUHOOS-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.16
Rot. Bonds5

About 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one

3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 76943940) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID76943940
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCc1nn(C)c(Cl)c1C=CC(=O)N1CCCC1CCCO
InChIInChI=1S/C15H22ClN3O2/c1-11-13(15(16)18(2)17-11)7-8-14(21)19-9-3-5-12(19)6-4-10-20/h7-8,12,20H,3-6,9-10H2,1-2H3
InChIKeyAYUFFMHIVUHOOS-UHFFFAOYSA-N
XLogP2.16
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.16
H-Bond Donors ≤ 51
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 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 76943940) is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one is Cc1nn(C)c(Cl)c1C=CC(=O)N1CCCC1CCCO.
What is the InChIKey of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is AYUFFMHIVUHOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-11-13(15(16)18(2)17-11)7-8-14(21)19-9-3-5-12(19)6-4-10-20/h7-8,12,20H,3-6,9-10H2,1-2H3.
What are the key properties of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one?
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 311.81 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 76943940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).