2-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile

C15H13F3N4O — CID 175746651

IUPAC2-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccccc1-n1nc(C(F)(F)F)cc1N1CCOCC1
InChIInChI=1S/C15H13F3N4O/c16-15(17,18)13-9-14(21-5-7-23-8-6-21)22(20-13)12-4-2-1-3-11(12)10-19/h1-4,9H,5-8H2
InChIKeyVUYRWCCVPNITCV-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.60
Rot. Bonds2

About 2-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile

2-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (PubChem CID 175746651) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is 2-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
PubChem CID175746651
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name2-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccccc1-n1nc(C(F)(F)F)cc1N1CCOCC1
InChIInChI=1S/C15H13F3N4O/c16-15(17,18)13-9-14(21-5-7-23-8-6-21)22(20-13)12-4-2-1-3-11(12)10-19/h1-4,9H,5-8H2
InChIKeyVUYRWCCVPNITCV-UHFFFAOYSA-N
XLogP2.60
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (CID 175746651) is 2-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is N#Cc1ccccc1-n1nc(C(F)(F)F)cc1N1CCOCC1.
What is the InChIKey of 2-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The InChIKey is VUYRWCCVPNITCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O/c16-15(17,18)13-9-14(21-5-7-23-8-6-21)22(20-13)12-4-2-1-3-11(12)10-19/h1-4,9H,5-8H2.
What are the key properties of 2-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
2-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile has a molecular weight of 322.29 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 175746651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).