1-[1-[4-(1,1-difluoroethyl)phenyl]-5-methylpyrazol-3-yl]-1-azacyclohept-4-yne

C18H19F2N3 — CID 176922512

IUPAC1-[1-[4-(1,1-difluoroethyl)phenyl]-5-methylpyrazol-3-yl]-1-azacyclohept-4-yne
SMILESCc1cc(N2CCC#CCC2)nn1-c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C18H19F2N3/c1-14-13-17(22-11-5-3-4-6-12-22)21-23(14)16-9-7-15(8-10-16)18(2,19)20/h7-10,13H,5-6,11-12H2,1-2H3
InChIKeyAQCJUYVIGQAQCM-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.90
Rot. Bonds3

About 1-[1-[4-(1,1-difluoroethyl)phenyl]-5-methylpyrazol-3-yl]-1-azacyclohept-4-yne

1-[1-[4-(1,1-difluoroethyl)phenyl]-5-methylpyrazol-3-yl]-1-azacyclohept-4-yne (PubChem CID 176922512) has the molecular formula C18H19F2N3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[1-[4-(1,1-difluoroethyl)phenyl]-5-methylpyrazol-3-yl]-1-azacyclohept-4-yne.

Molecular Properties

Compound Name1-[1-[4-(1,1-difluoroethyl)phenyl]-5-methylpyrazol-3-yl]-1-azacyclohept-4-yne
PubChem CID176922512
Molecular FormulaC18H19F2N3
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name1-[1-[4-(1,1-difluoroethyl)phenyl]-5-methylpyrazol-3-yl]-1-azacyclohept-4-yne
SMILESCc1cc(N2CCC#CCC2)nn1-c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C18H19F2N3/c1-14-13-17(22-11-5-3-4-6-12-22)21-23(14)16-9-7-15(8-10-16)18(2,19)20/h7-10,13H,5-6,11-12H2,1-2H3
InChIKeyAQCJUYVIGQAQCM-UHFFFAOYSA-N
XLogP3.90
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dimethylamino)benzylidene]-N-(1,3-diphenyl-1H-pyrazol-5-yl)amine
CID 9600136
3-Methyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
CID 12763783
N,N-dimethyl-N'-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]methanimidamide
CID 9676475
4-(Cyclohexen-1-yl)-3-methyl-1-(4-methylphenyl)pyrazol-5-amine
CID 2387116
N'-(1,3-diphenylpyrazol-5-yl)-N,N-dimethylethanimidamide
CID 52940944
N'-(1,3-diphenylpyrazol-5-yl)-N,N-dimethylbenzenecarboximidamide
CID 52942147
4-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-N,N-dimethylaniline
CID 1822256
{[5-(4-Ethylpiperazin-1-YL)-1-(3-fluorophenyl)-3-propyl-1H-pyrazol-4-YL]methyl}[(2-fluorophenyl)methyl]propylamine
CID 42690460
N,N-dimethyl-4-[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]aniline
CID 17893340
5-Phenyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 18475803
2-[4-(2-Azidoethyl)phenyl]-4-phenyl-5-(trifluoromethyl)pyrazol-3-amine
CID 22244540
1-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-5-amine
CID 50896499

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(1,1-difluoroethyl)phenyl]-5-methylpyrazol-3-yl]-1-azacyclohept-4-yne?
The IUPAC name of 1-[1-[4-(1,1-difluoroethyl)phenyl]-5-methylpyrazol-3-yl]-1-azacyclohept-4-yne (CID 176922512) is 1-[1-[4-(1,1-difluoroethyl)phenyl]-5-methylpyrazol-3-yl]-1-azacyclohept-4-yne.
What is the SMILES notation for 1-[1-[4-(1,1-difluoroethyl)phenyl]-5-methylpyrazol-3-yl]-1-azacyclohept-4-yne?
The canonical SMILES for 1-[1-[4-(1,1-difluoroethyl)phenyl]-5-methylpyrazol-3-yl]-1-azacyclohept-4-yne is Cc1cc(N2CCC#CCC2)nn1-c1ccc(C(C)(F)F)cc1.
What is the InChIKey of 1-[1-[4-(1,1-difluoroethyl)phenyl]-5-methylpyrazol-3-yl]-1-azacyclohept-4-yne?
The InChIKey is AQCJUYVIGQAQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3/c1-14-13-17(22-11-5-3-4-6-12-22)21-23(14)16-9-7-15(8-10-16)18(2,19)20/h7-10,13H,5-6,11-12H2,1-2H3.
What are the key properties of 1-[1-[4-(1,1-difluoroethyl)phenyl]-5-methylpyrazol-3-yl]-1-azacyclohept-4-yne?
1-[1-[4-(1,1-difluoroethyl)phenyl]-5-methylpyrazol-3-yl]-1-azacyclohept-4-yne has a molecular weight of 315.37 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(1,1-difluoroethyl)phenyl]-5-methylpyrazol-3-yl]-1-azacyclohept-4-yne is sourced from PubChem (CID 176922512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).