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

C13H14N2O — CID 2768822

IUPAC3-(3-methoxyphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESCOc1cccc(-c2n[nH]c3c2CCC3)c1
InChIInChI=1S/C13H14N2O/c1-16-10-5-2-4-9(8-10)13-11-6-3-7-12(11)14-15-13/h2,4-5,8H,3,6-7H2,1H3,(H,14,15)
InChIKeySZINELHOCJUWLD-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.57
Rot. Bonds2

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

3-(3-methoxyphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (PubChem CID 2768822) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
PubChem CID2768822
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name3-(3-methoxyphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESCOc1cccc(-c2n[nH]c3c2CCC3)c1
InChIInChI=1S/C13H14N2O/c1-16-10-5-2-4-9(8-10)13-11-6-3-7-12(11)14-15-13/h2,4-5,8H,3,6-7H2,1H3,(H,14,15)
InChIKeySZINELHOCJUWLD-UHFFFAOYSA-N
XLogP2.57
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The IUPAC name of 3-(3-methoxyphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (CID 2768822) is 3-(3-methoxyphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.
What is the SMILES notation for 3-(3-methoxyphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The canonical SMILES for 3-(3-methoxyphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is COc1cccc(-c2n[nH]c3c2CCC3)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The InChIKey is SZINELHOCJUWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-16-10-5-2-4-9(8-10)13-11-6-3-7-12(11)14-15-13/h2,4-5,8H,3,6-7H2,1H3,(H,14,15).
What are the key properties of 3-(3-methoxyphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
3-(3-methoxyphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole has a molecular weight of 214.27 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is sourced from PubChem (CID 2768822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).