3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide

C18H18N4O — CID 4530775

IUPAC3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide
SMILESNC(=O)n1nc(-c2cccc3ccccc23)c2c1NCCCC2
InChIInChI=1S/C18H18N4O/c19-18(23)22-17-15(9-3-4-11-20-17)16(21-22)14-10-5-7-12-6-1-2-8-13(12)14/h1-2,5-8,10,20H,3-4,9,11H2,(H2,19,23)
InChIKeyWQRCCDCHOWGRKV-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.38
Rot. Bonds1

About 3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide

3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide (PubChem CID 4530775) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide.

Molecular Properties

Compound Name3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide
PubChem CID4530775
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide
SMILESNC(=O)n1nc(-c2cccc3ccccc23)c2c1NCCCC2
InChIInChI=1S/C18H18N4O/c19-18(23)22-17-15(9-3-4-11-20-17)16(21-22)14-10-5-7-12-6-1-2-8-13(12)14/h1-2,5-8,10,20H,3-4,9,11H2,(H2,19,23)
InChIKeyWQRCCDCHOWGRKV-UHFFFAOYSA-N
XLogP3.38
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide?
The IUPAC name of 3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide (CID 4530775) is 3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide.
What is the SMILES notation for 3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide?
The canonical SMILES for 3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide is NC(=O)n1nc(-c2cccc3ccccc23)c2c1NCCCC2.
What is the InChIKey of 3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide?
The InChIKey is WQRCCDCHOWGRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c19-18(23)22-17-15(9-3-4-11-20-17)16(21-22)14-10-5-7-12-6-1-2-8-13(12)14/h1-2,5-8,10,20H,3-4,9,11H2,(H2,19,23).
What are the key properties of 3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide?
3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide has a molecular weight of 306.37 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide is sourced from PubChem (CID 4530775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).