N-[3-(4,5-dihydro-3H-azepin-5-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide

C28H28N4O2 — CID 154986532

IUPACN-[3-(4,5-dihydro-3H-azepin-5-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide
SMILESCOc1cccc(C#Cc2cc(C(=O)NCCCC3C=CN=CCC3)ccc2-n2cccn2)c1
InChIInChI=1S/C28H28N4O2/c1-34-26-9-2-6-23(20-26)10-11-24-21-25(12-13-27(24)32-19-5-17-31-32)28(33)30-16-4-8-22-7-3-15-29-18-14-22/h2,5-6,9,12-15,17-22H,3-4,7-8,16H2,1H3,(H,30,33)
InChIKeyNHVUJMVDXTVNIA-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.79
Rot. Bonds7

About N-[3-(4,5-dihydro-3H-azepin-5-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide

N-[3-(4,5-dihydro-3H-azepin-5-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide (PubChem CID 154986532) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[3-(4,5-dihydro-3H-azepin-5-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[3-(4,5-dihydro-3H-azepin-5-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide
PubChem CID154986532
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC NameN-[3-(4,5-dihydro-3H-azepin-5-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide
SMILESCOc1cccc(C#Cc2cc(C(=O)NCCCC3C=CN=CCC3)ccc2-n2cccn2)c1
InChIInChI=1S/C28H28N4O2/c1-34-26-9-2-6-23(20-26)10-11-24-21-25(12-13-27(24)32-19-5-17-31-32)28(33)30-16-4-8-22-7-3-15-29-18-14-22/h2,5-6,9,12-15,17-22H,3-4,7-8,16H2,1H3,(H,30,33)
InChIKeyNHVUJMVDXTVNIA-UHFFFAOYSA-N
XLogP4.79
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dihydro-3H-azepin-5-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[3-(4,5-dihydro-3H-azepin-5-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide (CID 154986532) is N-[3-(4,5-dihydro-3H-azepin-5-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[3-(4,5-dihydro-3H-azepin-5-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[3-(4,5-dihydro-3H-azepin-5-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide is COc1cccc(C#Cc2cc(C(=O)NCCCC3C=CN=CCC3)ccc2-n2cccn2)c1.
What is the InChIKey of N-[3-(4,5-dihydro-3H-azepin-5-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide?
The InChIKey is NHVUJMVDXTVNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-34-26-9-2-6-23(20-26)10-11-24-21-25(12-13-27(24)32-19-5-17-31-32)28(33)30-16-4-8-22-7-3-15-29-18-14-22/h2,5-6,9,12-15,17-22H,3-4,7-8,16H2,1H3,(H,30,33).
What are the key properties of N-[3-(4,5-dihydro-3H-azepin-5-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide?
N-[3-(4,5-dihydro-3H-azepin-5-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide has a molecular weight of 452.56 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dihydro-3H-azepin-5-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 154986532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).