3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one

C27H31N5O2 — CID 118682245

IUPAC3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C27H31N5O2/c1-34-26-7-3-2-6-21(26)9-11-27(33)31-13-4-5-20(12-14-31)19-32-25-10-8-22(15-23(25)18-30-32)24-16-28-29-17-24/h2-3,6-8,10,15-18,20H,4-5,9,11-14,19H2,1H3,(H,28,29)
InChIKeyPEOGVXFUKRLZJZ-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.70
Rot. Bonds7

About 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one

3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one (PubChem CID 118682245) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one
PubChem CID118682245
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C27H31N5O2/c1-34-26-7-3-2-6-21(26)9-11-27(33)31-13-4-5-20(12-14-31)19-32-25-10-8-22(15-23(25)18-30-32)24-16-28-29-17-24/h2-3,6-8,10,15-18,20H,4-5,9,11-14,19H2,1H3,(H,28,29)
InChIKeyPEOGVXFUKRLZJZ-UHFFFAOYSA-N
XLogP4.70
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]methanone;2-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone;phenyl-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]methanone;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one
CID 158611608
phenyl-[3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118674511
1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 118354885
3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
CID 118682259
1-[4-[[5-(1-iodophosphanylpyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone
CID 129197351
(2-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118682204
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865
cyclopentyl-[4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone
CID 118674355
1-[4-(1-hydroxypropyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 112537622
N-[[1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]methyl]-2-pyrrolidin-1-ylacetamide
CID 131900813
N-[[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 108924781
3-(2-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119488395

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one?
The IUPAC name of 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one (CID 118682245) is 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one is COc1ccccc1CCC(=O)N1CCCC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one?
The InChIKey is PEOGVXFUKRLZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-34-26-7-3-2-6-21(26)9-11-27(33)31-13-4-5-20(12-14-31)19-32-25-10-8-22(15-23(25)18-30-32)24-16-28-29-17-24/h2-3,6-8,10,15-18,20H,4-5,9,11-14,19H2,1H3,(H,28,29).
What are the key properties of 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one?
3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one has a molecular weight of 457.58 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one is sourced from PubChem (CID 118682245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).