3-(2-propylpyrazol-3-yl)cyclohept-2-en-1-one

C13H18N2O — CID 107382863

IUPAC3-(2-propylpyrazol-3-yl)cyclohept-2-en-1-one
SMILESCCCn1nccc1C1=CC(=O)CCCC1
InChIInChI=1S/C13H18N2O/c1-2-9-15-13(7-8-14-15)11-5-3-4-6-12(16)10-11/h7-8,10H,2-6,9H2,1H3
InChIKeySBYIYFSRTHQUGB-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.82
Rot. Bonds3

About 3-(2-propylpyrazol-3-yl)cyclohept-2-en-1-one

3-(2-propylpyrazol-3-yl)cyclohept-2-en-1-one (PubChem CID 107382863) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(2-propylpyrazol-3-yl)cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-(2-propylpyrazol-3-yl)cyclohept-2-en-1-one
PubChem CID107382863
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-(2-propylpyrazol-3-yl)cyclohept-2-en-1-one
SMILESCCCn1nccc1C1=CC(=O)CCCC1
InChIInChI=1S/C13H18N2O/c1-2-9-15-13(7-8-14-15)11-5-3-4-6-12(16)10-11/h7-8,10H,2-6,9H2,1H3
InChIKeySBYIYFSRTHQUGB-UHFFFAOYSA-N
XLogP2.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-propylpyrazol-3-yl)cyclopent-2-en-1-amine
CID 65174821
3-(2-ethyl-1,2,4-triazol-3-yl)cyclohept-2-en-1-one
CID 130529996
3-(4-chloro-1-methylpyrazol-5-yl)cyclohept-2-en-1-one
CID 107383007
3-(2-phenylpyrazol-3-yl)cyclopent-2-en-1-one
CID 107331217
[2-(2-propylpyrazol-3-yl)phenyl]methanamine
CID 63974811
3-(1-methyltriazol-4-yl)cyclohept-2-en-1-one
CID 126985565
2-propylpyrazole-3-carboxylic acid
CID 7017775
4-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-(2-propylpyrazol-3-yl)pyridine
CID 124997758
5-(2-propylpyrazol-3-yl)pyridine-2-carboxylic acid
CID 63975657
4-propyl-2-(2-propylpyrazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 114556533
5-methoxy-2-(2-propylpyrazol-3-yl)benzoic acid
CID 63975860
azepan-1-yl-(2-propylpyrazol-3-yl)methanone
CID 35522312

Frequently Asked Questions

What is the IUPAC name of 3-(2-propylpyrazol-3-yl)cyclohept-2-en-1-one?
The IUPAC name of 3-(2-propylpyrazol-3-yl)cyclohept-2-en-1-one (CID 107382863) is 3-(2-propylpyrazol-3-yl)cyclohept-2-en-1-one.
What is the SMILES notation for 3-(2-propylpyrazol-3-yl)cyclohept-2-en-1-one?
The canonical SMILES for 3-(2-propylpyrazol-3-yl)cyclohept-2-en-1-one is CCCn1nccc1C1=CC(=O)CCCC1.
What is the InChIKey of 3-(2-propylpyrazol-3-yl)cyclohept-2-en-1-one?
The InChIKey is SBYIYFSRTHQUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-9-15-13(7-8-14-15)11-5-3-4-6-12(16)10-11/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 3-(2-propylpyrazol-3-yl)cyclohept-2-en-1-one?
3-(2-propylpyrazol-3-yl)cyclohept-2-en-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propylpyrazol-3-yl)cyclohept-2-en-1-one is sourced from PubChem (CID 107382863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).