3-chloro-2-(1-cyclopropylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole

C13H19ClN2 — CID 66022851

IUPAC3-chloro-2-(1-cyclopropylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
SMILESCC(C1CC1)n1nc2c(c1Cl)CCCCC2
InChIInChI=1S/C13H19ClN2/c1-9(10-7-8-10)16-13(14)11-5-3-2-4-6-12(11)15-16/h9-10H,2-8H2,1H3
InChIKeyFGFRHGHIRHEKFL-UHFFFAOYSA-N
MW238.76 g/mol
LogP3.78
Rot. Bonds2

About 3-chloro-2-(1-cyclopropylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole

3-chloro-2-(1-cyclopropylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole (PubChem CID 66022851) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is 3-chloro-2-(1-cyclopropylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole.

Molecular Properties

Compound Name3-chloro-2-(1-cyclopropylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
PubChem CID66022851
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name3-chloro-2-(1-cyclopropylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
SMILESCC(C1CC1)n1nc2c(c1Cl)CCCCC2
InChIInChI=1S/C13H19ClN2/c1-9(10-7-8-10)16-13(14)11-5-3-2-4-6-12(11)15-16/h9-10H,2-8H2,1H3
InChIKeyFGFRHGHIRHEKFL-UHFFFAOYSA-N
XLogP3.78
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(1-cyclopropylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The IUPAC name of 3-chloro-2-(1-cyclopropylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole (CID 66022851) is 3-chloro-2-(1-cyclopropylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole.
What is the SMILES notation for 3-chloro-2-(1-cyclopropylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The canonical SMILES for 3-chloro-2-(1-cyclopropylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole is CC(C1CC1)n1nc2c(c1Cl)CCCCC2.
What is the InChIKey of 3-chloro-2-(1-cyclopropylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The InChIKey is FGFRHGHIRHEKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2/c1-9(10-7-8-10)16-13(14)11-5-3-2-4-6-12(11)15-16/h9-10H,2-8H2,1H3.
What are the key properties of 3-chloro-2-(1-cyclopropylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
3-chloro-2-(1-cyclopropylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole has a molecular weight of 238.76 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(1-cyclopropylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole is sourced from PubChem (CID 66022851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).