2-(azepan-1-yl)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

C22H31N5O — CID 92563449

IUPAC2-(azepan-1-yl)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESCc1cnccc1-c1cn[nH]c1[C@H]1CCCCN1C(=O)CN1CCCCCC1
InChIInChI=1S/C22H31N5O/c1-17-14-23-10-9-18(17)19-15-24-25-22(19)20-8-4-7-13-27(20)21(28)16-26-11-5-2-3-6-12-26/h9-10,14-15,20H,2-8,11-13,16H2,1H3,(H,24,25)/t20-/m1/s1
InChIKeyOKECKNZPYXADFB-HXUWFJFHSA-N
MW381.52 g/mol
LogP3.71
Rot. Bonds4

About 2-(azepan-1-yl)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

2-(azepan-1-yl)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 92563449) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
PubChem CID92563449
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name2-(azepan-1-yl)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESCc1cnccc1-c1cn[nH]c1[C@H]1CCCCN1C(=O)CN1CCCCCC1
InChIInChI=1S/C22H31N5O/c1-17-14-23-10-9-18(17)19-15-24-25-22(19)20-8-4-7-13-27(20)21(28)16-26-11-5-2-3-6-12-26/h9-10,14-15,20H,2-8,11-13,16H2,1H3,(H,24,25)/t20-/m1/s1
InChIKeyOKECKNZPYXADFB-HXUWFJFHSA-N
XLogP3.71
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyphenyl)-1-[(2S)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 92563469
1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 110218048
2-(4-fluorophenyl)sulfonyl-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 92563455
3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 110218110
1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 92553793
2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 95840241
(2-methoxy-3-methylphenyl)-[(2S)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 92561339
2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92556328
2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 110268780
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 92588318
cyclohexyl-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110218063
1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 95824362

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (CID 92563449) is 2-(azepan-1-yl)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is Cc1cnccc1-c1cn[nH]c1[C@H]1CCCCN1C(=O)CN1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is OKECKNZPYXADFB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31N5O/c1-17-14-23-10-9-18(17)19-15-24-25-22(19)20-8-4-7-13-27(20)21(28)16-26-11-5-2-3-6-12-26/h9-10,14-15,20H,2-8,11-13,16H2,1H3,(H,24,25)/t20-/m1/s1.
What are the key properties of 2-(azepan-1-yl)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
2-(azepan-1-yl)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 381.52 g/mol, XLogP of 3.71, 4 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-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92563449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).