(4S)-3-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-4,5-dihydro-1H-pyrazole

C16H17FN2 — CID 169235470

IUPAC(4S)-3-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-4,5-dihydro-1H-pyrazole
SMILESCC1CC(F)=CC=C1C1=NNC[C@@H]1c1ccccc1
InChIInChI=1S/C16H17FN2/c1-11-9-13(17)7-8-14(11)16-15(10-18-19-16)12-5-3-2-4-6-12/h2-8,11,15,18H,9-10H2,1H3/t11?,15-/m1/s1
InChIKeyQFGIBVLETJMWLM-JOPIAHFSSA-N
MW256.32 g/mol
LogP3.55
Rot. Bonds2

About (4S)-3-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-4,5-dihydro-1H-pyrazole

(4S)-3-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-4,5-dihydro-1H-pyrazole (PubChem CID 169235470) has the molecular formula C16H17FN2 and a molecular weight of 256.32 g/mol. Its IUPAC name is (4S)-3-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Name(4S)-3-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-4,5-dihydro-1H-pyrazole
PubChem CID169235470
Molecular FormulaC16H17FN2
Molecular Weight256.32 g/mol
Exact Mass256.14
IUPAC Name(4S)-3-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-4,5-dihydro-1H-pyrazole
SMILESCC1CC(F)=CC=C1C1=NNC[C@@H]1c1ccccc1
InChIInChI=1S/C16H17FN2/c1-11-9-13(17)7-8-14(11)16-15(10-18-19-16)12-5-3-2-4-6-12/h2-8,11,15,18H,9-10H2,1H3/t11?,15-/m1/s1
InChIKeyQFGIBVLETJMWLM-JOPIAHFSSA-N
XLogP3.55
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-4,5-dihydro-1H-pyrazole?
The IUPAC name of (4S)-3-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-4,5-dihydro-1H-pyrazole (CID 169235470) is (4S)-3-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for (4S)-3-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-4,5-dihydro-1H-pyrazole?
The canonical SMILES for (4S)-3-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-4,5-dihydro-1H-pyrazole is CC1CC(F)=CC=C1C1=NNC[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-3-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-4,5-dihydro-1H-pyrazole?
The InChIKey is QFGIBVLETJMWLM-JOPIAHFSSA-N. The full InChI is InChI=1S/C16H17FN2/c1-11-9-13(17)7-8-14(11)16-15(10-18-19-16)12-5-3-2-4-6-12/h2-8,11,15,18H,9-10H2,1H3/t11?,15-/m1/s1.
What are the key properties of (4S)-3-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-4,5-dihydro-1H-pyrazole?
(4S)-3-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-4,5-dihydro-1H-pyrazole has a molecular weight of 256.32 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 169235470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).