1-(4-fluorocyclohexa-1,3-dien-1-yl)pyrazole

C9H9FN2 — CID 163944401

IUPAC1-(4-fluorocyclohexa-1,3-dien-1-yl)pyrazole
SMILESFC1=CC=C(n2cccn2)CC1
InChIInChI=1S/C9H9FN2/c10-8-2-4-9(5-3-8)12-7-1-6-11-12/h1-2,4,6-7H,3,5H2
InChIKeyRTVAFEKMNINUMS-UHFFFAOYSA-N
MW164.18 g/mol
LogP2.37
Rot. Bonds1

About 1-(4-fluorocyclohexa-1,3-dien-1-yl)pyrazole

1-(4-fluorocyclohexa-1,3-dien-1-yl)pyrazole (PubChem CID 163944401) has the molecular formula C9H9FN2 and a molecular weight of 164.18 g/mol. Its IUPAC name is 1-(4-fluorocyclohexa-1,3-dien-1-yl)pyrazole.

Molecular Properties

Compound Name1-(4-fluorocyclohexa-1,3-dien-1-yl)pyrazole
PubChem CID163944401
Molecular FormulaC9H9FN2
Molecular Weight164.18 g/mol
Exact Mass164.07
IUPAC Name1-(4-fluorocyclohexa-1,3-dien-1-yl)pyrazole
SMILESFC1=CC=C(n2cccn2)CC1
InChIInChI=1S/C9H9FN2/c10-8-2-4-9(5-3-8)12-7-1-6-11-12/h1-2,4,6-7H,3,5H2
InChIKeyRTVAFEKMNINUMS-UHFFFAOYSA-N
XLogP2.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(Z)-[6-(difluoromethylidene)cyclohexa-2,4-dien-1-ylidene]methyl]pyrazole
CID 134963629
1-(Buta-1,3-dien-2-yl)pyrazole
CID 87131887
1-[1,1,1,4,4,5,5,5-Octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole
CID 15321651
Iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 21044134
Platinum;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 21044135
1-(2,4-Difluorobenzene-6-id-1-yl)pyrazole
CID 59360766
Iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole
CID 59757592
5-Bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]pyrazole
CID 69058608
6-Fluoro-6-pyrazol-1-ylcyclohexa-2,4-diene-1-carbonitrile
CID 69480663
1-(3,5-Difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 70214179
1-(2-Fluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 70216304
1-(1,1,3,3,4,4,5-Heptafluoropent-1-en-2-yl)pyrazole
CID 88300261

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorocyclohexa-1,3-dien-1-yl)pyrazole?
The IUPAC name of 1-(4-fluorocyclohexa-1,3-dien-1-yl)pyrazole (CID 163944401) is 1-(4-fluorocyclohexa-1,3-dien-1-yl)pyrazole.
What is the SMILES notation for 1-(4-fluorocyclohexa-1,3-dien-1-yl)pyrazole?
The canonical SMILES for 1-(4-fluorocyclohexa-1,3-dien-1-yl)pyrazole is FC1=CC=C(n2cccn2)CC1.
What is the InChIKey of 1-(4-fluorocyclohexa-1,3-dien-1-yl)pyrazole?
The InChIKey is RTVAFEKMNINUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2/c10-8-2-4-9(5-3-8)12-7-1-6-11-12/h1-2,4,6-7H,3,5H2.
What are the key properties of 1-(4-fluorocyclohexa-1,3-dien-1-yl)pyrazole?
1-(4-fluorocyclohexa-1,3-dien-1-yl)pyrazole has a molecular weight of 164.18 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorocyclohexa-1,3-dien-1-yl)pyrazole is sourced from PubChem (CID 163944401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).