(4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone

C15H23ClN2O2 — CID 114642836

IUPAC(4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone
SMILESCCOC1(C(=O)c2c(Cl)cnn2CC)CCCCCC1
InChIInChI=1S/C15H23ClN2O2/c1-3-18-13(12(16)11-17-18)14(19)15(20-4-2)9-7-5-6-8-10-15/h11H,3-10H2,1-2H3
InChIKeyFKESPNLYRGXRJV-UHFFFAOYSA-N
MW298.81 g/mol
LogP3.87
Rot. Bonds5

About (4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone

(4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone (PubChem CID 114642836) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is (4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone.

Molecular Properties

Compound Name(4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone
PubChem CID114642836
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name(4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone
SMILESCCOC1(C(=O)c2c(Cl)cnn2CC)CCCCCC1
InChIInChI=1S/C15H23ClN2O2/c1-3-18-13(12(16)11-17-18)14(19)15(20-4-2)9-7-5-6-8-10-15/h11H,3-10H2,1-2H3
InChIKeyFKESPNLYRGXRJV-UHFFFAOYSA-N
XLogP3.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxy-4-methylcyclohexyl)methanone
CID 114642779
[1-(aminomethyl)cyclobutyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone
CID 114670668
(3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone
CID 116750698
(4-chloro-1-ethylpyrazol-5-yl)-(2-propylpyrrolidin-2-yl)methanone
CID 106976698
(1-ethoxy-3-methylcyclohexyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanone
CID 114642804
(5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclohexyl)methanone
CID 106461728
(4-chloro-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 114669350
(5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclopentyl)methanone
CID 106461726
(4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanamine
CID 114662072
(1-ethoxycyclohexyl)-(3-propyltriazol-4-yl)methanone
CID 114686277
(1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone
CID 116750733
[1-(aminomethyl)cyclohexyl]-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114670686

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone?
The IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone (CID 114642836) is (4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone.
What is the SMILES notation for (4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone?
The canonical SMILES for (4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone is CCOC1(C(=O)c2c(Cl)cnn2CC)CCCCCC1.
What is the InChIKey of (4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone?
The InChIKey is FKESPNLYRGXRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-3-18-13(12(16)11-17-18)14(19)15(20-4-2)9-7-5-6-8-10-15/h11H,3-10H2,1-2H3.
What are the key properties of (4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone?
(4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone has a molecular weight of 298.81 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone is sourced from PubChem (CID 114642836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).