[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

C19H22N6O — CID 72877183

IUPAC[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)c1)N1CCN(CCn2cccc2)CC1
InChIInChI=1S/C19H22N6O/c26-19(17-4-3-5-18(14-17)25-15-20-21-16-25)24-12-10-23(11-13-24)9-8-22-6-1-2-7-22/h1-7,14-16H,8-13H2
InChIKeyQHOMHYYUMKYHIK-UHFFFAOYSA-N
MW350.43 g/mol
LogP1.53
Rot. Bonds5

About [4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 72877183) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is [4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID72877183
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)c1)N1CCN(CCn2cccc2)CC1
InChIInChI=1S/C19H22N6O/c26-19(17-4-3-5-18(14-17)25-15-20-21-16-25)24-12-10-23(11-13-24)9-8-22-6-1-2-7-22/h1-7,14-16H,8-13H2
InChIKeyQHOMHYYUMKYHIK-UHFFFAOYSA-N
XLogP1.53
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzylpiperazin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 17462290
[4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 138377727
1-morpholin-4-yl-2-[4-(3-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
CID 17402282
(3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 90533249
(3-chlorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 71788574
[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 138807905
[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70786561
[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72871043
(4-thiomorpholin-4-ylpiperidin-1-yl)-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72927458
(9aR)-8-methyl-2-[3-(1,2,4-triazol-4-yl)benzoyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95124209
[4-(furan-3-carbonyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 32532603
[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 90533257

Frequently Asked Questions

What is the IUPAC name of [4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (CID 72877183) is [4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is O=C(c1cccc(-n2cnnc2)c1)N1CCN(CCn2cccc2)CC1.
What is the InChIKey of [4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is QHOMHYYUMKYHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c26-19(17-4-3-5-18(14-17)25-15-20-21-16-25)24-12-10-23(11-13-24)9-8-22-6-1-2-7-22/h1-7,14-16H,8-13H2.
What are the key properties of [4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 350.43 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 72877183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).