2-[4-[(1-methylpiperidin-4-yl)amino]pyrazol-1-yl]acetonitrile;2,2,2-trifluoroacetic acid

C13H18F3N5O2 — CID 155225209

IUPAC2-[4-[(1-methylpiperidin-4-yl)amino]pyrazol-1-yl]acetonitrile;2,2,2-trifluoroacetic acid
SMILESCN1CCC(Nc2cnn(CC#N)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N5.C2HF3O2/c1-15-5-2-10(3-6-15)14-11-8-13-16(9-11)7-4-12;3-2(4,5)1(6)7/h8-10,14H,2-3,5-7H2,1H3;(H,6,7)
InChIKeyZQVCMNSKNSAFAU-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.55
Rot. Bonds3

About 2-[4-[(1-methylpiperidin-4-yl)amino]pyrazol-1-yl]acetonitrile;2,2,2-trifluoroacetic acid

2-[4-[(1-methylpiperidin-4-yl)amino]pyrazol-1-yl]acetonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155225209) has the molecular formula C13H18F3N5O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-[4-[(1-methylpiperidin-4-yl)amino]pyrazol-1-yl]acetonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[(1-methylpiperidin-4-yl)amino]pyrazol-1-yl]acetonitrile;2,2,2-trifluoroacetic acid
PubChem CID155225209
Molecular FormulaC13H18F3N5O2
Molecular Weight333.31 g/mol
Exact Mass333.14
IUPAC Name2-[4-[(1-methylpiperidin-4-yl)amino]pyrazol-1-yl]acetonitrile;2,2,2-trifluoroacetic acid
SMILESCN1CCC(Nc2cnn(CC#N)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N5.C2HF3O2/c1-15-5-2-10(3-6-15)14-11-8-13-16(9-11)7-4-12;3-2(4,5)1(6)7/h8-10,14H,2-3,5-7H2,1H3;(H,6,7)
InChIKeyZQVCMNSKNSAFAU-UHFFFAOYSA-N
XLogP1.55
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylpiperidin-4-yl)amino]pyrazol-1-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[(1-methylpiperidin-4-yl)amino]pyrazol-1-yl]acetonitrile;2,2,2-trifluoroacetic acid (CID 155225209) is 2-[4-[(1-methylpiperidin-4-yl)amino]pyrazol-1-yl]acetonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[(1-methylpiperidin-4-yl)amino]pyrazol-1-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[(1-methylpiperidin-4-yl)amino]pyrazol-1-yl]acetonitrile;2,2,2-trifluoroacetic acid is CN1CCC(Nc2cnn(CC#N)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[(1-methylpiperidin-4-yl)amino]pyrazol-1-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is ZQVCMNSKNSAFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5.C2HF3O2/c1-15-5-2-10(3-6-15)14-11-8-13-16(9-11)7-4-12;3-2(4,5)1(6)7/h8-10,14H,2-3,5-7H2,1H3;(H,6,7).
What are the key properties of 2-[4-[(1-methylpiperidin-4-yl)amino]pyrazol-1-yl]acetonitrile;2,2,2-trifluoroacetic acid?
2-[4-[(1-methylpiperidin-4-yl)amino]pyrazol-1-yl]acetonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 333.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylpiperidin-4-yl)amino]pyrazol-1-yl]acetonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155225209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).