4-[3-(3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine

C16H16F3N3 — CID 154537386

IUPAC4-[3-(3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine
SMILESCC1C=C(c2n[nH]c(C(F)(F)F)c2C2C=CN=CC2)C=CC1
InChIInChI=1S/C16H16F3N3/c1-10-3-2-4-12(9-10)14-13(11-5-7-20-8-6-11)15(22-21-14)16(17,18)19/h2,4-5,7-11H,3,6H2,1H3,(H,21,22)
InChIKeyYAFHPQNYGLHEAZ-UHFFFAOYSA-N
MW307.32 g/mol
LogP4.48
Rot. Bonds2

About 4-[3-(3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine

4-[3-(3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine (PubChem CID 154537386) has the molecular formula C16H16F3N3 and a molecular weight of 307.32 g/mol. Its IUPAC name is 4-[3-(3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine.

Molecular Properties

Compound Name4-[3-(3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine
PubChem CID154537386
Molecular FormulaC16H16F3N3
Molecular Weight307.32 g/mol
Exact Mass307.13
IUPAC Name4-[3-(3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine
SMILESCC1C=C(c2n[nH]c(C(F)(F)F)c2C2C=CN=CC2)C=CC1
InChIInChI=1S/C16H16F3N3/c1-10-3-2-4-12(9-10)14-13(11-5-7-20-8-6-11)15(22-21-14)16(17,18)19/h2,4-5,7-11H,3,6H2,1H3,(H,21,22)
InChIKeyYAFHPQNYGLHEAZ-UHFFFAOYSA-N
XLogP4.48
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine?
The IUPAC name of 4-[3-(3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine (CID 154537386) is 4-[3-(3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine.
What is the SMILES notation for 4-[3-(3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine?
The canonical SMILES for 4-[3-(3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine is CC1C=C(c2n[nH]c(C(F)(F)F)c2C2C=CN=CC2)C=CC1.
What is the InChIKey of 4-[3-(3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine?
The InChIKey is YAFHPQNYGLHEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3/c1-10-3-2-4-12(9-10)14-13(11-5-7-20-8-6-11)15(22-21-14)16(17,18)19/h2,4-5,7-11H,3,6H2,1H3,(H,21,22).
What are the key properties of 4-[3-(3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine?
4-[3-(3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine has a molecular weight of 307.32 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine is sourced from PubChem (CID 154537386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).