3-(4-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

C13H14N2 — CID 1487126

IUPAC3-(4-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESCc1ccc(-c2n[nH]c3c2CCC3)cc1
InChIInChI=1S/C13H14N2/c1-9-5-7-10(8-6-9)13-11-3-2-4-12(11)14-15-13/h5-8H,2-4H2,1H3,(H,14,15)
InChIKeyCSWMBSMCEJRGTC-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.87
Rot. Bonds1

About 3-(4-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

3-(4-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (PubChem CID 1487126) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
PubChem CID1487126
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name3-(4-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESCc1ccc(-c2n[nH]c3c2CCC3)cc1
InChIInChI=1S/C13H14N2/c1-9-5-7-10(8-6-9)13-11-3-2-4-12(11)14-15-13/h5-8H,2-4H2,1H3,(H,14,15)
InChIKeyCSWMBSMCEJRGTC-UHFFFAOYSA-N
XLogP2.87
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The IUPAC name of 3-(4-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (CID 1487126) is 3-(4-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.
What is the SMILES notation for 3-(4-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The canonical SMILES for 3-(4-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is Cc1ccc(-c2n[nH]c3c2CCC3)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The InChIKey is CSWMBSMCEJRGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-9-5-7-10(8-6-9)13-11-3-2-4-12(11)14-15-13/h5-8H,2-4H2,1H3,(H,14,15).
What are the key properties of 3-(4-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
3-(4-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole has a molecular weight of 198.27 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is sourced from PubChem (CID 1487126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).