2-(4-fluorophenyl)-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetonitrile

C20H24FN5O — CID 43050440

IUPAC2-(4-fluorophenyl)-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetonitrile
SMILESCc1nn(C)c(C)c1CC(=O)N1CCN(C(C#N)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN5O/c1-14-18(15(2)24(3)23-14)12-20(27)26-10-8-25(9-11-26)19(13-22)16-4-6-17(21)7-5-16/h4-7,19H,8-12H2,1-3H3
InChIKeyLIJWUTCFVRMLOD-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.13
Rot. Bonds4

About 2-(4-fluorophenyl)-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetonitrile

2-(4-fluorophenyl)-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetonitrile (PubChem CID 43050440) has the molecular formula C20H24FN5O and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetonitrile
PubChem CID43050440
Molecular FormulaC20H24FN5O
Molecular Weight369.44 g/mol
Exact Mass369.20
IUPAC Name2-(4-fluorophenyl)-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetonitrile
SMILESCc1nn(C)c(C)c1CC(=O)N1CCN(C(C#N)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN5O/c1-14-18(15(2)24(3)23-14)12-20(27)26-10-8-25(9-11-26)19(13-22)16-4-6-17(21)7-5-16/h4-7,19H,8-12H2,1-3H3
InChIKeyLIJWUTCFVRMLOD-UHFFFAOYSA-N
XLogP2.13
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(4-fluorophenyl)-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetonitrile (CID 43050440) is 2-(4-fluorophenyl)-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetonitrile is Cc1nn(C)c(C)c1CC(=O)N1CCN(C(C#N)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetonitrile?
The InChIKey is LIJWUTCFVRMLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O/c1-14-18(15(2)24(3)23-14)12-20(27)26-10-8-25(9-11-26)19(13-22)16-4-6-17(21)7-5-16/h4-7,19H,8-12H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetonitrile?
2-(4-fluorophenyl)-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetonitrile has a molecular weight of 369.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 43050440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).