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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile
CID 71881803
2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid
CID 75364813
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one
CID 7075350
3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid
CID 71882429
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
CID 139035182
(Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662588
(Z)-3-(2,6-dichlorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662540
3-chloro-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 14933767
3-chloro-2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethenyl]-5-(trifluoromethyl)pyridine
CID 53396566
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile
CID 1478430
(Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662545

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).