4-[(1S)-1-(cyclohepten-1-yl)ethyl]-1-(3-fluorophenyl)pyrazole

C18H21FN2 — CID 166448284

IUPAC4-[(1S)-1-(cyclohepten-1-yl)ethyl]-1-(3-fluorophenyl)pyrazole
SMILESC[C@@H](C1=CCCCCC1)c1cnn(-c2cccc(F)c2)c1
InChIInChI=1S/C18H21FN2/c1-14(15-7-4-2-3-5-8-15)16-12-20-21(13-16)18-10-6-9-17(19)11-18/h6-7,9-14H,2-5,8H2,1H3/t14-/m0/s1
InChIKeyNETGNXZERIDCLG-AWEZNQCLSA-N
MW284.38 g/mol
LogP5.01
Rot. Bonds3

About 4-[(1S)-1-(cyclohepten-1-yl)ethyl]-1-(3-fluorophenyl)pyrazole

4-[(1S)-1-(cyclohepten-1-yl)ethyl]-1-(3-fluorophenyl)pyrazole (PubChem CID 166448284) has the molecular formula C18H21FN2 and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-[(1S)-1-(cyclohepten-1-yl)ethyl]-1-(3-fluorophenyl)pyrazole.

Molecular Properties

Compound Name4-[(1S)-1-(cyclohepten-1-yl)ethyl]-1-(3-fluorophenyl)pyrazole
PubChem CID166448284
Molecular FormulaC18H21FN2
Molecular Weight284.38 g/mol
Exact Mass284.17
IUPAC Name4-[(1S)-1-(cyclohepten-1-yl)ethyl]-1-(3-fluorophenyl)pyrazole
SMILESC[C@@H](C1=CCCCCC1)c1cnn(-c2cccc(F)c2)c1
InChIInChI=1S/C18H21FN2/c1-14(15-7-4-2-3-5-8-15)16-12-20-21(13-16)18-10-6-9-17(19)11-18/h6-7,9-14H,2-5,8H2,1H3/t14-/m0/s1
InChIKeyNETGNXZERIDCLG-AWEZNQCLSA-N
XLogP5.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.38
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 4362222
1-Phenylpyrazole
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Fezolamine
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1-{4-[3-(4-Fluorophenyl)-1-Methyl-1h-Pyrazol-4-Yl]pyridin-2-Yl}-N-Methylmethanamine
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1-Methyl-3-phenyl-1H-pyrazole
CID 137946
4-(1H-pyrazol-1-ylmethyl)aniline
CID 2764412
1-[2-(1H-pyrazol-1-yl)phenyl]methanamine
CID 7015036
methyl((1-phenyl-1H-pyrazol-4-yl)methyl)amine
CID 7131170
4-phenyl-1-((1-phenyl-1H-pyrazol-4-yl)methyl)-1,2,3,6-tetrahydropyridine
CID 11983282
1-(2-fluorophenyl)-4-((1-phenyl-1H-pyrazol-4-yl)methyl)piperazine
CID 41532205
4-Phenyl-1-[(1-phenylpyrazol-4-yl)methyl]piperidine
CID 44419065
3-Methyl-5-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine
CID 137631806

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(cyclohepten-1-yl)ethyl]-1-(3-fluorophenyl)pyrazole?
The IUPAC name of 4-[(1S)-1-(cyclohepten-1-yl)ethyl]-1-(3-fluorophenyl)pyrazole (CID 166448284) is 4-[(1S)-1-(cyclohepten-1-yl)ethyl]-1-(3-fluorophenyl)pyrazole.
What is the SMILES notation for 4-[(1S)-1-(cyclohepten-1-yl)ethyl]-1-(3-fluorophenyl)pyrazole?
The canonical SMILES for 4-[(1S)-1-(cyclohepten-1-yl)ethyl]-1-(3-fluorophenyl)pyrazole is C[C@@H](C1=CCCCCC1)c1cnn(-c2cccc(F)c2)c1.
What is the InChIKey of 4-[(1S)-1-(cyclohepten-1-yl)ethyl]-1-(3-fluorophenyl)pyrazole?
The InChIKey is NETGNXZERIDCLG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21FN2/c1-14(15-7-4-2-3-5-8-15)16-12-20-21(13-16)18-10-6-9-17(19)11-18/h6-7,9-14H,2-5,8H2,1H3/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-(cyclohepten-1-yl)ethyl]-1-(3-fluorophenyl)pyrazole?
4-[(1S)-1-(cyclohepten-1-yl)ethyl]-1-(3-fluorophenyl)pyrazole has a molecular weight of 284.38 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(cyclohepten-1-yl)ethyl]-1-(3-fluorophenyl)pyrazole is sourced from PubChem (CID 166448284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).