2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone

C25H26ClN5O — CID 118682242

IUPAC2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C25H26ClN5O/c26-23-5-1-3-19(11-23)12-25(32)30-9-2-4-18(8-10-30)17-31-24-7-6-20(13-21(24)16-29-31)22-14-27-28-15-22/h1,3,5-7,11,13-16,18H,2,4,8-10,12,17H2,(H,27,28)
InChIKeyNVSSVUJSHAIUMG-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.95
Rot. Bonds5

About 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone

2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone (PubChem CID 118682242) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone
PubChem CID118682242
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C25H26ClN5O/c26-23-5-1-3-19(11-23)12-25(32)30-9-2-4-18(8-10-30)17-31-24-7-6-20(13-21(24)16-29-31)22-14-27-28-15-22/h1,3,5-7,11,13-16,18H,2,4,8-10,12,17H2,(H,27,28)
InChIKeyNVSSVUJSHAIUMG-UHFFFAOYSA-N
XLogP4.95
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone (CID 118682242) is 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone is O=C(Cc1cccc(Cl)c1)N1CCCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone?
The InChIKey is NVSSVUJSHAIUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c26-23-5-1-3-19(11-23)12-25(32)30-9-2-4-18(8-10-30)17-31-24-7-6-20(13-21(24)16-29-31)22-14-27-28-15-22/h1,3,5-7,11,13-16,18H,2,4,8-10,12,17H2,(H,27,28).
What are the key properties of 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone?
2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone has a molecular weight of 447.97 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone is sourced from PubChem (CID 118682242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).