4-[(3S)-3,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]-1H-pyrazole

C10H10F2N2 — CID 170114876

IUPAC4-[(3S)-3,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]-1H-pyrazole
SMILESCC1C=C(F)C(c2cn[nH]c2)=C[C@H]1F
InChIInChI=1S/C10H10F2N2/c1-6-2-10(12)8(3-9(6)11)7-4-13-14-5-7/h2-6,9H,1H3,(H,13,14)/t6?,9-/m1/s1
InChIKeyBMQGHVOEZISPEX-IOJJLOCKSA-N
MW196.20 g/mol
LogP2.63
Rot. Bonds1

About 4-[(3S)-3,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]-1H-pyrazole

4-[(3S)-3,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]-1H-pyrazole (PubChem CID 170114876) has the molecular formula C10H10F2N2 and a molecular weight of 196.20 g/mol. Its IUPAC name is 4-[(3S)-3,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]-1H-pyrazole.

Molecular Properties

Compound Name4-[(3S)-3,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]-1H-pyrazole
PubChem CID170114876
Molecular FormulaC10H10F2N2
Molecular Weight196.20 g/mol
Exact Mass196.08
IUPAC Name4-[(3S)-3,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]-1H-pyrazole
SMILESCC1C=C(F)C(c2cn[nH]c2)=C[C@H]1F
InChIInChI=1S/C10H10F2N2/c1-6-2-10(12)8(3-9(6)11)7-4-13-14-5-7/h2-6,9H,1H3,(H,13,14)/t6?,9-/m1/s1
InChIKeyBMQGHVOEZISPEX-IOJJLOCKSA-N
XLogP2.63
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]-1H-pyrazole?
The IUPAC name of 4-[(3S)-3,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]-1H-pyrazole (CID 170114876) is 4-[(3S)-3,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]-1H-pyrazole.
What is the SMILES notation for 4-[(3S)-3,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]-1H-pyrazole?
The canonical SMILES for 4-[(3S)-3,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]-1H-pyrazole is CC1C=C(F)C(c2cn[nH]c2)=C[C@H]1F.
What is the InChIKey of 4-[(3S)-3,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]-1H-pyrazole?
The InChIKey is BMQGHVOEZISPEX-IOJJLOCKSA-N. The full InChI is InChI=1S/C10H10F2N2/c1-6-2-10(12)8(3-9(6)11)7-4-13-14-5-7/h2-6,9H,1H3,(H,13,14)/t6?,9-/m1/s1.
What are the key properties of 4-[(3S)-3,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]-1H-pyrazole?
4-[(3S)-3,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]-1H-pyrazole has a molecular weight of 196.20 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl]-1H-pyrazole is sourced from PubChem (CID 170114876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).