N-[2-(3-phenylpyrazol-1-yl)ethyl]azepane-1-carboxamide

C18H24N4O — CID 155531818

IUPACN-[2-(3-phenylpyrazol-1-yl)ethyl]azepane-1-carboxamide
SMILESO=C(NCCn1ccc(-c2ccccc2)n1)N1CCCCCC1
InChIInChI=1S/C18H24N4O/c23-18(21-12-6-1-2-7-13-21)19-11-15-22-14-10-17(20-22)16-8-4-3-5-9-16/h3-5,8-10,14H,1-2,6-7,11-13,15H2,(H,19,23)
InChIKeyRLJIJSQSCPWHDS-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.14
Rot. Bonds4

About N-[2-(3-phenylpyrazol-1-yl)ethyl]azepane-1-carboxamide

N-[2-(3-phenylpyrazol-1-yl)ethyl]azepane-1-carboxamide (PubChem CID 155531818) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is N-[2-(3-phenylpyrazol-1-yl)ethyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-phenylpyrazol-1-yl)ethyl]azepane-1-carboxamide
PubChem CID155531818
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC NameN-[2-(3-phenylpyrazol-1-yl)ethyl]azepane-1-carboxamide
SMILESO=C(NCCn1ccc(-c2ccccc2)n1)N1CCCCCC1
InChIInChI=1S/C18H24N4O/c23-18(21-12-6-1-2-7-13-21)19-11-15-22-14-10-17(20-22)16-8-4-3-5-9-16/h3-5,8-10,14H,1-2,6-7,11-13,15H2,(H,19,23)
InChIKeyRLJIJSQSCPWHDS-UHFFFAOYSA-N
XLogP3.14
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[2-(3-phenylpyrazol-1-yl)ethyl]piperidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-phenylpyrazol-1-yl)ethyl]azepane-1-carboxamide?
The IUPAC name of N-[2-(3-phenylpyrazol-1-yl)ethyl]azepane-1-carboxamide (CID 155531818) is N-[2-(3-phenylpyrazol-1-yl)ethyl]azepane-1-carboxamide.
What is the SMILES notation for N-[2-(3-phenylpyrazol-1-yl)ethyl]azepane-1-carboxamide?
The canonical SMILES for N-[2-(3-phenylpyrazol-1-yl)ethyl]azepane-1-carboxamide is O=C(NCCn1ccc(-c2ccccc2)n1)N1CCCCCC1.
What is the InChIKey of N-[2-(3-phenylpyrazol-1-yl)ethyl]azepane-1-carboxamide?
The InChIKey is RLJIJSQSCPWHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c23-18(21-12-6-1-2-7-13-21)19-11-15-22-14-10-17(20-22)16-8-4-3-5-9-16/h3-5,8-10,14H,1-2,6-7,11-13,15H2,(H,19,23).
What are the key properties of N-[2-(3-phenylpyrazol-1-yl)ethyl]azepane-1-carboxamide?
N-[2-(3-phenylpyrazol-1-yl)ethyl]azepane-1-carboxamide has a molecular weight of 312.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-phenylpyrazol-1-yl)ethyl]azepane-1-carboxamide is sourced from PubChem (CID 155531818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).