2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile

C23H22FN5O2 — CID 78862190

IUPAC2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)CC2)cc1
InChIInChI=1S/C23H22FN5O2/c1-31-19-8-4-17(5-9-19)22(15-25)28-10-12-29(13-11-28)23(30)21-14-20(26-27-21)16-2-6-18(24)7-3-16/h2-9,14,22H,10-13H2,1H3,(H,26,27)
InChIKeyPQWWTMVUMKKFPS-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.25
Rot. Bonds5

About 2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile

2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (PubChem CID 78862190) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
PubChem CID78862190
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)CC2)cc1
InChIInChI=1S/C23H22FN5O2/c1-31-19-8-4-17(5-9-19)22(15-25)28-10-12-29(13-11-28)23(30)21-14-20(26-27-21)16-2-6-18(24)7-3-16/h2-9,14,22H,10-13H2,1H3,(H,26,27)
InChIKeyPQWWTMVUMKKFPS-UHFFFAOYSA-N
XLogP3.25
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 20864968
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 51046465
(4-chlorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910976
(4-benzhydrylpiperazin-1-yl)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 20953289
2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78823959
[4-(cyclopentylmethyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 70780803
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46275255
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 20953309
[2-(4-fluorophenyl)morpholin-4-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 56750315
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20953310

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (CID 78862190) is 2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile is COc1ccc(C(C#N)N2CCN(C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)CC2)cc1.
What is the InChIKey of 2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is PQWWTMVUMKKFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-31-19-8-4-17(5-9-19)22(15-25)28-10-12-29(13-11-28)23(30)21-14-20(26-27-21)16-2-6-18(24)7-3-16/h2-9,14,22H,10-13H2,1H3,(H,26,27).
What are the key properties of 2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 419.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 78862190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).