2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone

C22H30N4O2 — CID 110268780

IUPAC2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(-c2cn[nH]c2C2CCCN2C(=O)CN2CCCCCC2)c1
InChIInChI=1S/C22H30N4O2/c1-28-18-9-6-8-17(14-18)19-15-23-24-22(19)20-10-7-13-26(20)21(27)16-25-11-4-2-3-5-12-25/h6,8-9,14-15,20H,2-5,7,10-13,16H2,1H3,(H,23,24)
InChIKeyXKIQKYHNCBNGDQ-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.62
Rot. Bonds5

About 2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone

2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 110268780) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID110268780
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(-c2cn[nH]c2C2CCCN2C(=O)CN2CCCCCC2)c1
InChIInChI=1S/C22H30N4O2/c1-28-18-9-6-8-17(14-18)19-15-23-24-22(19)20-10-7-13-26(20)21(27)16-25-11-4-2-3-5-12-25/h6,8-9,14-15,20H,2-5,7,10-13,16H2,1H3,(H,23,24)
InChIKeyXKIQKYHNCBNGDQ-UHFFFAOYSA-N
XLogP3.62
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 110268794
2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 95840241
2-(azepan-1-yl)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 92563449
2-(2,5-dimethoxyphenyl)-1-[(2R)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 92594548
4-(3-methoxyphenyl)-5-[1-(2-phenoxyethyl)pyrrolidin-2-yl]-1H-pyrazole
CID 110268772
[2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-cyclohexylmethanone
CID 110268744
1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one
CID 95840313
1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 95817732
1-[2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 110253960
4-[[(2R)-2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methyl]quinoline
CID 95840267
(2,6-dimethoxyphenyl)-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 110224881
1-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 56720943

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone (CID 110268780) is 2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone is COc1cccc(-c2cn[nH]c2C2CCCN2C(=O)CN2CCCCCC2)c1.
What is the InChIKey of 2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is XKIQKYHNCBNGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-28-18-9-6-8-17(14-18)19-15-23-24-22(19)20-10-7-13-26(20)21(27)16-25-11-4-2-3-5-12-25/h6,8-9,14-15,20H,2-5,7,10-13,16H2,1H3,(H,23,24).
What are the key properties of 2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 382.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110268780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).