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

C15H17ClN2 — CID 66020951

IUPAC3-chloro-2-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
SMILESCc1cccc(-n2nc3c(c2Cl)CCCCC3)c1
InChIInChI=1S/C15H17ClN2/c1-11-6-5-7-12(10-11)18-15(16)13-8-3-2-4-9-14(13)17-18/h5-7,10H,2-4,8-9H2,1H3
InChIKeyDDAOPMQVNQIFJJ-UHFFFAOYSA-N
MW260.77 g/mol
LogP4.10
Rot. Bonds1

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

3-chloro-2-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole (PubChem CID 66020951) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 3-chloro-2-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole.

Molecular Properties

Compound Name3-chloro-2-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
PubChem CID66020951
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name3-chloro-2-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
SMILESCc1cccc(-n2nc3c(c2Cl)CCCCC3)c1
InChIInChI=1S/C15H17ClN2/c1-11-6-5-7-12(10-11)18-15(16)13-8-3-2-4-9-14(13)17-18/h5-7,10H,2-4,8-9H2,1H3
InChIKeyDDAOPMQVNQIFJJ-UHFFFAOYSA-N
XLogP4.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
CID 114798880
3-chloro-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
CID 66022207
3-chloro-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindazole
CID 66022173
3-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
CID 66021415
3-chloro-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole
CID 66023397
3-chloro-2-(3,4-dichlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole
CID 66021756
3-chloro-2-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
CID 66016704
3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
CID 79822674
3-chloro-2-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
CID 66016707
5-methyl-2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-amine
CID 83862460
2-(4-chloro-3-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole
CID 21219462
3-(3,5-dimethylphenyl)-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4544798

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The IUPAC name of 3-chloro-2-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole (CID 66020951) is 3-chloro-2-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole.
What is the SMILES notation for 3-chloro-2-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The canonical SMILES for 3-chloro-2-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole is Cc1cccc(-n2nc3c(c2Cl)CCCCC3)c1.
What is the InChIKey of 3-chloro-2-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The InChIKey is DDAOPMQVNQIFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2/c1-11-6-5-7-12(10-11)18-15(16)13-8-3-2-4-9-14(13)17-18/h5-7,10H,2-4,8-9H2,1H3.
What are the key properties of 3-chloro-2-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
3-chloro-2-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole has a molecular weight of 260.77 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole is sourced from PubChem (CID 66020951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).