5-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol

C17H22N2O — CID 103005740

IUPAC5-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
SMILESCn1cc(CCC2(O)CCCCc3ccccc32)cn1
InChIInChI=1S/C17H22N2O/c1-19-13-14(12-18-19)9-11-17(20)10-5-4-7-15-6-2-3-8-16(15)17/h2-3,6,8,12-13,20H,4-5,7,9-11H2,1H3
InChIKeyKZMTWVZCZWNFIQ-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.97
Rot. Bonds3

About 5-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol

5-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (PubChem CID 103005740) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 5-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol.

Molecular Properties

Compound Name5-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
PubChem CID103005740
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name5-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
SMILESCn1cc(CCC2(O)CCCCc3ccccc32)cn1
InChIInChI=1S/C17H22N2O/c1-19-13-14(12-18-19)9-11-17(20)10-5-4-7-15-6-2-3-8-16(15)17/h2-3,6,8,12-13,20H,4-5,7,9-11H2,1H3
InChIKeyKZMTWVZCZWNFIQ-UHFFFAOYSA-N
XLogP2.97
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
The IUPAC name of 5-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (CID 103005740) is 5-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol.
What is the SMILES notation for 5-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
The canonical SMILES for 5-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol is Cn1cc(CCC2(O)CCCCc3ccccc32)cn1.
What is the InChIKey of 5-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
The InChIKey is KZMTWVZCZWNFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-19-13-14(12-18-19)9-11-17(20)10-5-4-7-15-6-2-3-8-16(15)17/h2-3,6,8,12-13,20H,4-5,7,9-11H2,1H3.
What are the key properties of 5-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
5-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol has a molecular weight of 270.38 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol is sourced from PubChem (CID 103005740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).