3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

C16H14ClF3N4 — CID 47496767

IUPAC3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESCC(C)(C)c1[nH]ncc1C=C(C#N)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H14ClF3N4/c1-15(2,3)14-10(7-23-24-14)4-9(6-21)13-12(17)5-11(8-22-13)16(18,19)20/h4-5,7-8H,1-3H3,(H,23,24)
InChIKeySFGKGDWEUVHRPK-UHFFFAOYSA-N
MW354.76 g/mol
LogP4.84
Rot. Bonds2

About 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (PubChem CID 47496767) has the molecular formula C16H14ClF3N4 and a molecular weight of 354.76 g/mol. Its IUPAC name is 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
PubChem CID47496767
Molecular FormulaC16H14ClF3N4
Molecular Weight354.76 g/mol
Exact Mass354.09
IUPAC Name3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESCC(C)(C)c1[nH]ncc1C=C(C#N)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H14ClF3N4/c1-15(2,3)14-10(7-23-24-14)4-9(6-21)13-12(17)5-11(8-22-13)16(18,19)20/h4-5,7-8H,1-3H3,(H,23,24)
InChIKeySFGKGDWEUVHRPK-UHFFFAOYSA-N
XLogP4.84
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The IUPAC name of 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (CID 47496767) is 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The canonical SMILES for 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is CC(C)(C)c1[nH]ncc1C=C(C#N)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The InChIKey is SFGKGDWEUVHRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4/c1-15(2,3)14-10(7-23-24-14)4-9(6-21)13-12(17)5-11(8-22-13)16(18,19)20/h4-5,7-8H,1-3H3,(H,23,24).
What are the key properties of 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile has a molecular weight of 354.76 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 47496767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).