3-amino-2-phenyl-5,5-bis(trifluoromethyl)-1H-pyrazole-4-carbonitrile

C12H8F6N4 — CID 671350

IUPAC3-amino-2-phenyl-5,5-bis(trifluoromethyl)-1H-pyrazole-4-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2)NC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8F6N4/c13-11(14,15)10(12(16,17)18)8(6-19)9(20)22(21-10)7-4-2-1-3-5-7/h1-5,21H,20H2
InChIKeyLSLGPAPUUKSHRP-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.57
Rot. Bonds1

About 3-amino-2-phenyl-5,5-bis(trifluoromethyl)-1H-pyrazole-4-carbonitrile

3-amino-2-phenyl-5,5-bis(trifluoromethyl)-1H-pyrazole-4-carbonitrile (PubChem CID 671350) has the molecular formula C12H8F6N4 and a molecular weight of 322.21 g/mol. Its IUPAC name is 3-amino-2-phenyl-5,5-bis(trifluoromethyl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-2-phenyl-5,5-bis(trifluoromethyl)-1H-pyrazole-4-carbonitrile
PubChem CID671350
Molecular FormulaC12H8F6N4
Molecular Weight322.21 g/mol
Exact Mass322.07
IUPAC Name3-amino-2-phenyl-5,5-bis(trifluoromethyl)-1H-pyrazole-4-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2)NC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8F6N4/c13-11(14,15)10(12(16,17)18)8(6-19)9(20)22(21-10)7-4-2-1-3-5-7/h1-5,21H,20H2
InChIKeyLSLGPAPUUKSHRP-UHFFFAOYSA-N
XLogP2.57
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-phenyl-5,5-bis(trifluoromethyl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-2-phenyl-5,5-bis(trifluoromethyl)-1H-pyrazole-4-carbonitrile (CID 671350) is 3-amino-2-phenyl-5,5-bis(trifluoromethyl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-2-phenyl-5,5-bis(trifluoromethyl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-2-phenyl-5,5-bis(trifluoromethyl)-1H-pyrazole-4-carbonitrile is N#CC1=C(N)N(c2ccccc2)NC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-amino-2-phenyl-5,5-bis(trifluoromethyl)-1H-pyrazole-4-carbonitrile?
The InChIKey is LSLGPAPUUKSHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N4/c13-11(14,15)10(12(16,17)18)8(6-19)9(20)22(21-10)7-4-2-1-3-5-7/h1-5,21H,20H2.
What are the key properties of 3-amino-2-phenyl-5,5-bis(trifluoromethyl)-1H-pyrazole-4-carbonitrile?
3-amino-2-phenyl-5,5-bis(trifluoromethyl)-1H-pyrazole-4-carbonitrile has a molecular weight of 322.21 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-phenyl-5,5-bis(trifluoromethyl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 671350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).