2-(1-phenylpyrazol-3-yl)-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone

C20H22N4O — CID 71855018

IUPAC2-(1-phenylpyrazol-3-yl)-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone
SMILESO=C(Cc1ccn(-c2ccccc2)n1)N1CCC(n2cccc2)CC1
InChIInChI=1S/C20H22N4O/c25-20(23-13-9-18(10-14-23)22-11-4-5-12-22)16-17-8-15-24(21-17)19-6-2-1-3-7-19/h1-8,11-12,15,18H,9-10,13-14,16H2
InChIKeyLOHDWJHOBCKERX-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.08
Rot. Bonds4

About 2-(1-phenylpyrazol-3-yl)-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone

2-(1-phenylpyrazol-3-yl)-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone (PubChem CID 71855018) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(1-phenylpyrazol-3-yl)-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1-phenylpyrazol-3-yl)-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone
PubChem CID71855018
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name2-(1-phenylpyrazol-3-yl)-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone
SMILESO=C(Cc1ccn(-c2ccccc2)n1)N1CCC(n2cccc2)CC1
InChIInChI=1S/C20H22N4O/c25-20(23-13-9-18(10-14-23)22-11-4-5-12-22)16-17-8-15-24(21-17)19-6-2-1-3-7-19/h1-8,11-12,15,18H,9-10,13-14,16H2
InChIKeyLOHDWJHOBCKERX-UHFFFAOYSA-N
XLogP3.08
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(1-phenylpyrazol-3-yl)ethanone
CID 166216875
phenyl-(4-pyrrol-1-ylpiperidin-1-yl)methanone
CID 2822452
2-(1-phenylpyrazol-4-yl)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 166203581
3-(2-fluorophenyl)-1-(4-pyrrol-1-ylpiperidin-1-yl)propan-1-one
CID 110721311
4-pyrrol-1-ylpiperidine-1-carboxylic acid
CID 118110284
2-cyclopropyl-2-[(1-phenylpyrazol-3-yl)methylamino]acetic acid
CID 62887278
(2R)-1-[(1-phenylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119913872
1-[(1-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid
CID 62885515
1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 166238656
2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 146088301
[3-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 62371842
1-phenyl-3-(pyrrol-1-ylmethyl)pyrazole
CID 63811432

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpyrazol-3-yl)-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(1-phenylpyrazol-3-yl)-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone (CID 71855018) is 2-(1-phenylpyrazol-3-yl)-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(1-phenylpyrazol-3-yl)-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(1-phenylpyrazol-3-yl)-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone is O=C(Cc1ccn(-c2ccccc2)n1)N1CCC(n2cccc2)CC1.
What is the InChIKey of 2-(1-phenylpyrazol-3-yl)-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone?
The InChIKey is LOHDWJHOBCKERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c25-20(23-13-9-18(10-14-23)22-11-4-5-12-22)16-17-8-15-24(21-17)19-6-2-1-3-7-19/h1-8,11-12,15,18H,9-10,13-14,16H2.
What are the key properties of 2-(1-phenylpyrazol-3-yl)-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone?
2-(1-phenylpyrazol-3-yl)-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone has a molecular weight of 334.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpyrazol-3-yl)-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 71855018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).