1-methyl-5-(4-phenylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

C16H16F3N5 — CID 5172209

IUPAC1-methyl-5-(4-phenylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H16F3N5/c1-22-15(13(11-20)14(21-22)16(17,18)19)24-9-7-23(8-10-24)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyIABAUSVVAXNMKN-UHFFFAOYSA-N
MW335.33 g/mol
LogP2.64
Rot. Bonds2

About 1-methyl-5-(4-phenylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

1-methyl-5-(4-phenylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 5172209) has the molecular formula C16H16F3N5 and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-methyl-5-(4-phenylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(4-phenylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID5172209
Molecular FormulaC16H16F3N5
Molecular Weight335.33 g/mol
Exact Mass335.14
IUPAC Name1-methyl-5-(4-phenylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H16F3N5/c1-22-15(13(11-20)14(21-22)16(17,18)19)24-9-7-23(8-10-24)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyIABAUSVVAXNMKN-UHFFFAOYSA-N
XLogP2.64
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-Butyl-4-imino-1-phenyl-pyrazolo[3,4-d]pyrimidin-3-yl)acetonitrile
CID 230942
5-[4-(2-fluorophenyl)piperazino]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 3374024
1-methyl-3-(trifluoromethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazino}-1H-pyrazole-4-carbonitrile
CID 3706236
1-methyl-5-[4-(2-pyridinyl)piperazino]-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 3833549
5-[4-(4-fluorophenyl)piperazino]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 3338791
7-Fluoro-1,2-dimethyl-10-(4-methyl-piperazin-1-yl)-2,4-dihydro-2,3,4,9-tetraaza-benzo[f]azulene
CID 135759111
5-{[(4-methyl-1-piperazinyl)methylene]amino}-1-phenyl-1H-pyrazole-4-carbonitrile
CID 9587713
1-(4-methylphenyl)-5-{[(4-methyl-1-piperazinyl)methylene]amino}-1H-pyrazole-4-carbonitrile
CID 9587719
1,3-dimethyl-5-{[4-(trifluoromethyl)phenyl]amino}-1H-pyrazole-4-carbonitrile
CID 10492984
5-(benzylamino)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 3680793
1-[1-(3-Fluorophenyl)-3-propan-2-ylpyrazol-5-yl]-4-phenylpiperazine
CID 57332488
[(3-Methyl-1-phenyl-5-piperidylpyrazol-4-yl)methylene]methane-1,1-dicarbonitri le
CID 722125

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-phenylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-methyl-5-(4-phenylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 5172209) is 1-methyl-5-(4-phenylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-5-(4-phenylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-methyl-5-(4-phenylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-methyl-5-(4-phenylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is IABAUSVVAXNMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5/c1-22-15(13(11-20)14(21-22)16(17,18)19)24-9-7-23(8-10-24)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3.
What are the key properties of 1-methyl-5-(4-phenylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
1-methyl-5-(4-phenylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 335.33 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-phenylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5172209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).