2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile

C17H12F3N5 — CID 133373774

IUPAC2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCc1cccnc1-n1cccn1
InChIInChI=1S/C17H12F3N5/c18-17(19,20)14-4-5-15(13(9-14)10-21)23-11-12-3-1-6-22-16(12)25-8-2-7-24-25/h1-9,23H,11H2
InChIKeyMOCUAVKRXGUXPY-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.77
Rot. Bonds4

About 2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile

2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 133373774) has the molecular formula C17H12F3N5 and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID133373774
Molecular FormulaC17H12F3N5
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCc1cccnc1-n1cccn1
InChIInChI=1S/C17H12F3N5/c18-17(19,20)14-4-5-15(13(9-14)10-21)23-11-12-3-1-6-22-16(12)25-8-2-7-24-25/h1-9,23H,11H2
InChIKeyMOCUAVKRXGUXPY-UHFFFAOYSA-N
XLogP3.77
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 133449070
2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115911129
2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 82873879
2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115693890
2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile
CID 133359862
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 62117165
2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 69108068
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115911004
2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
CID 112556056
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 107143469
2-(benzylamino)-4-(trifluoromethyl)benzonitrile
CID 155452882

Frequently Asked Questions

What is the IUPAC name of 2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile (CID 133373774) is 2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NCc1cccnc1-n1cccn1.
What is the InChIKey of 2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is MOCUAVKRXGUXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5/c18-17(19,20)14-4-5-15(13(9-14)10-21)23-11-12-3-1-6-22-16(12)25-8-2-7-24-25/h1-9,23H,11H2.
What are the key properties of 2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile?
2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 343.31 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133373774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).