2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C20H29N5O — CID 126862979

IUPAC2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESCn1nccc1CCN1CCC(Cn2nc3c(cc2=O)CCCC3)CC1
InChIInChI=1S/C20H29N5O/c1-23-18(6-10-21-23)9-13-24-11-7-16(8-12-24)15-25-20(26)14-17-4-2-3-5-19(17)22-25/h6,10,14,16H,2-5,7-9,11-13,15H2,1H3
InChIKeyNGSCFIUUJCKECQ-UHFFFAOYSA-N
MW355.49 g/mol
LogP1.81
Rot. Bonds5

About 2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126862979) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126862979
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESCn1nccc1CCN1CCC(Cn2nc3c(cc2=O)CCCC3)CC1
InChIInChI=1S/C20H29N5O/c1-23-18(6-10-21-23)9-13-24-11-7-16(8-12-24)15-25-20(26)14-17-4-2-3-5-19(17)22-25/h6,10,14,16H,2-5,7-9,11-13,15H2,1H3
InChIKeyNGSCFIUUJCKECQ-UHFFFAOYSA-N
XLogP1.81
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126862979) is 2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is Cn1nccc1CCN1CCC(Cn2nc3c(cc2=O)CCCC3)CC1.
What is the InChIKey of 2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is NGSCFIUUJCKECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-23-18(6-10-21-23)9-13-24-11-7-16(8-12-24)15-25-20(26)14-17-4-2-3-5-19(17)22-25/h6,10,14,16H,2-5,7-9,11-13,15H2,1H3.
What are the key properties of 2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 355.49 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126862979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).