N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-oxo-1H-pyridin-3-yl)benzamide

C21H22N4O2 — CID 118765312

IUPACN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-oxo-1H-pyridin-3-yl)benzamide
SMILESO=C(NCc1n[nH]c2c1CCCCC2)c1cccc(-c2ccc[nH]c2=O)c1
InChIInChI=1S/C21H22N4O2/c26-20(23-13-19-17-8-2-1-3-10-18(17)24-25-19)15-7-4-6-14(12-15)16-9-5-11-22-21(16)27/h4-7,9,11-12H,1-3,8,10,13H2,(H,22,27)(H,23,26)(H,24,25)
InChIKeyVJPHBLCUYSEVFO-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.96
Rot. Bonds4

About N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-oxo-1H-pyridin-3-yl)benzamide

N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-oxo-1H-pyridin-3-yl)benzamide (PubChem CID 118765312) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-oxo-1H-pyridin-3-yl)benzamide.

Molecular Properties

Compound NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-oxo-1H-pyridin-3-yl)benzamide
PubChem CID118765312
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-oxo-1H-pyridin-3-yl)benzamide
SMILESO=C(NCc1n[nH]c2c1CCCCC2)c1cccc(-c2ccc[nH]c2=O)c1
InChIInChI=1S/C21H22N4O2/c26-20(23-13-19-17-8-2-1-3-10-18(17)24-25-19)15-7-4-6-14(12-15)16-9-5-11-22-21(16)27/h4-7,9,11-12H,1-3,8,10,13H2,(H,22,27)(H,23,26)(H,24,25)
InChIKeyVJPHBLCUYSEVFO-UHFFFAOYSA-N
XLogP2.96
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-oxo-1H-pyridin-3-yl)benzamide?
The IUPAC name of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-oxo-1H-pyridin-3-yl)benzamide (CID 118765312) is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-oxo-1H-pyridin-3-yl)benzamide.
What is the SMILES notation for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-oxo-1H-pyridin-3-yl)benzamide?
The canonical SMILES for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-oxo-1H-pyridin-3-yl)benzamide is O=C(NCc1n[nH]c2c1CCCCC2)c1cccc(-c2ccc[nH]c2=O)c1.
What is the InChIKey of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-oxo-1H-pyridin-3-yl)benzamide?
The InChIKey is VJPHBLCUYSEVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-20(23-13-19-17-8-2-1-3-10-18(17)24-25-19)15-7-4-6-14(12-15)16-9-5-11-22-21(16)27/h4-7,9,11-12H,1-3,8,10,13H2,(H,22,27)(H,23,26)(H,24,25).
What are the key properties of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-oxo-1H-pyridin-3-yl)benzamide?
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-oxo-1H-pyridin-3-yl)benzamide has a molecular weight of 362.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-oxo-1H-pyridin-3-yl)benzamide is sourced from PubChem (CID 118765312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).