5-amino-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,3-dihydro-1H-pyrazole-4-carbonitrile

C15H17F3N6 — CID 156805578

IUPAC5-amino-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,3-dihydro-1H-pyrazole-4-carbonitrile
SMILESN#CC1=C(N)NNC1N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H17F3N6/c16-15(17,18)10-1-3-11(4-2-10)23-5-7-24(8-6-23)14-12(9-19)13(20)21-22-14/h1-4,14,21-22H,5-8,20H2
InChIKeyRGWXBHQINGVHSC-UHFFFAOYSA-N
MW338.34 g/mol
LogP0.96
Rot. Bonds2

About 5-amino-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,3-dihydro-1H-pyrazole-4-carbonitrile

5-amino-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,3-dihydro-1H-pyrazole-4-carbonitrile (PubChem CID 156805578) has the molecular formula C15H17F3N6 and a molecular weight of 338.34 g/mol. Its IUPAC name is 5-amino-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,3-dihydro-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,3-dihydro-1H-pyrazole-4-carbonitrile
PubChem CID156805578
Molecular FormulaC15H17F3N6
Molecular Weight338.34 g/mol
Exact Mass338.15
IUPAC Name5-amino-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,3-dihydro-1H-pyrazole-4-carbonitrile
SMILESN#CC1=C(N)NNC1N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H17F3N6/c16-15(17,18)10-1-3-11(4-2-10)23-5-7-24(8-6-23)14-12(9-19)13(20)21-22-14/h1-4,14,21-22H,5-8,20H2
InChIKeyRGWXBHQINGVHSC-UHFFFAOYSA-N
XLogP0.96
TPSA80.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,3-dihydro-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,3-dihydro-1H-pyrazole-4-carbonitrile (CID 156805578) is 5-amino-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,3-dihydro-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,3-dihydro-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,3-dihydro-1H-pyrazole-4-carbonitrile is N#CC1=C(N)NNC1N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 5-amino-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,3-dihydro-1H-pyrazole-4-carbonitrile?
The InChIKey is RGWXBHQINGVHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6/c16-15(17,18)10-1-3-11(4-2-10)23-5-7-24(8-6-23)14-12(9-19)13(20)21-22-14/h1-4,14,21-22H,5-8,20H2.
What are the key properties of 5-amino-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,3-dihydro-1H-pyrazole-4-carbonitrile?
5-amino-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,3-dihydro-1H-pyrazole-4-carbonitrile has a molecular weight of 338.34 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,3-dihydro-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 156805578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).