1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile

C23H20ClFN4O — CID 42748843

IUPAC1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
SMILESCc1ccccc1N1CCN(C(=O)c2c(C#N)ccn2-c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C23H20ClFN4O/c1-16-4-2-3-5-21(16)27-10-12-28(13-11-27)23(30)22-17(15-26)8-9-29(22)18-6-7-20(25)19(24)14-18/h2-9,14H,10-13H2,1H3
InChIKeyQNFHZOFSGQAVQI-UHFFFAOYSA-N
MW422.89 g/mol
LogP4.41
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile

1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile (PubChem CID 42748843) has the molecular formula C23H20ClFN4O and a molecular weight of 422.89 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
PubChem CID42748843
Molecular FormulaC23H20ClFN4O
Molecular Weight422.89 g/mol
Exact Mass422.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
SMILESCc1ccccc1N1CCN(C(=O)c2c(C#N)ccn2-c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C23H20ClFN4O/c1-16-4-2-3-5-21(16)27-10-12-28(13-11-27)23(30)22-17(15-26)8-9-29(22)18-6-7-20(25)19(24)14-18/h2-9,14H,10-13H2,1H3
InChIKeyQNFHZOFSGQAVQI-UHFFFAOYSA-N
XLogP4.41
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748339
1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42749029
1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 4301946
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066
2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 133297719
(3,5-difluorophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151566
2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile
CID 42748975
1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 3434352
2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile
CID 42749062
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile
CID 42749026
2-(2-chloro-6-fluorophenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 112766383

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile (CID 42748843) is 1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile is Cc1ccccc1N1CCN(C(=O)c2c(C#N)ccn2-c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile?
The InChIKey is QNFHZOFSGQAVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O/c1-16-4-2-3-5-21(16)27-10-12-28(13-11-27)23(30)22-17(15-26)8-9-29(22)18-6-7-20(25)19(24)14-18/h2-9,14H,10-13H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile?
1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile has a molecular weight of 422.89 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile is sourced from PubChem (CID 42748843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).