2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile

C23H28F3N5O — CID 56586009

IUPAC2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C23H28F3N5O/c1-15(2)21(14-27)29-8-10-30(11-9-29)22(32)13-20-16(3)28-31(17(20)4)19-7-5-6-18(12-19)23(24,25)26/h5-7,12,15,21H,8-11,13H2,1-4H3
InChIKeyHGELKDAVLPXVLN-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.74
Rot. Bonds5

About 2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile

2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 56586009) has the molecular formula C23H28F3N5O and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID56586009
Molecular FormulaC23H28F3N5O
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Name2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C23H28F3N5O/c1-15(2)21(14-27)29-8-10-30(11-9-29)22(32)13-20-16(3)28-31(17(20)4)19-7-5-6-18(12-19)23(24,25)26/h5-7,12,15,21H,8-11,13H2,1-4H3
InChIKeyHGELKDAVLPXVLN-UHFFFAOYSA-N
XLogP3.74
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile (CID 56586009) is 2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile is Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)N1CCN(C(C#N)C(C)C)CC1.
What is the InChIKey of 2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is HGELKDAVLPXVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O/c1-15(2)21(14-27)29-8-10-30(11-9-29)22(32)13-20-16(3)28-31(17(20)4)19-7-5-6-18(12-19)23(24,25)26/h5-7,12,15,21H,8-11,13H2,1-4H3.
What are the key properties of 2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 447.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 56586009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).