1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

C15H15F3N6 — CID 3833549

IUPAC1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C15H15F3N6/c1-22-14(11(10-19)13(21-22)15(16,17)18)24-8-6-23(7-9-24)12-4-2-3-5-20-12/h2-5H,6-9H2,1H3
InChIKeyRFGHURDMUJCLHK-UHFFFAOYSA-N
MW336.32 g/mol
LogP2.03
Rot. Bonds2

About 1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 3833549) has the molecular formula C15H15F3N6 and a molecular weight of 336.32 g/mol. Its IUPAC name is 1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID3833549
Molecular FormulaC15H15F3N6
Molecular Weight336.32 g/mol
Exact Mass336.13
IUPAC Name1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C15H15F3N6/c1-22-14(11(10-19)13(21-22)15(16,17)18)24-8-6-23(7-9-24)12-4-2-3-5-20-12/h2-5H,6-9H2,1H3
InChIKeyRFGHURDMUJCLHK-UHFFFAOYSA-N
XLogP2.03
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 3833549) is 1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is RFGHURDMUJCLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6/c1-22-14(11(10-19)13(21-22)15(16,17)18)24-8-6-23(7-9-24)12-4-2-3-5-20-12/h2-5H,6-9H2,1H3.
What are the key properties of 1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 336.32 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 3833549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).