iridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole

C13H12F3IrN2- — CID 58621152

IUPACiridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole
SMILESCCCc1[c-]c(-n2cc(C(F)(F)F)cn2)ccc1.[Ir]
InChIInChI=1S/C13H12F3N2.Ir/c1-2-4-10-5-3-6-12(7-10)18-9-11(8-17-18)13(14,15)16;/h3,5-6,8-9H,2,4H2,1H3;/q-1;
InChIKeyPZARGXSCBPJRKS-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.64
Rot. Bonds3

About iridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole

iridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole (PubChem CID 58621152) has the molecular formula C13H12F3IrN2- and a molecular weight of 445.46 g/mol. Its IUPAC name is iridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Nameiridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole
PubChem CID58621152
Molecular FormulaC13H12F3IrN2-
Molecular Weight445.46 g/mol
Exact Mass446.06
IUPAC Nameiridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole
SMILESCCCc1[c-]c(-n2cc(C(F)(F)F)cn2)ccc1.[Ir]
InChIInChI=1S/C13H12F3N2.Ir/c1-2-4-10-5-3-6-12(7-10)18-9-11(8-17-18)13(14,15)16;/h3,5-6,8-9H,2,4H2,1H3;/q-1;
InChIKeyPZARGXSCBPJRKS-UHFFFAOYSA-N
XLogP3.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-[3-Ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium
CID 58621571
1-(5-Propan-2-ylcyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)pyrazole
CID 153557751
1-(2,4-Difluorobenzene-6-id-1-yl)pyrazole;iridium
CID 21044150
Iridium;1-(4-propan-2-ylbenzene-6-id-1-yl)pyrazole
CID 57729502
4-Ethyl-1-phenylpyrazole;platinum
CID 57729505
1-(2-Ethylbenzene-6-id-1-yl)pyrazole;iridium
CID 57729525
Iridium;1-phenyl-4-propan-2-ylpyrazole
CID 57729542
Iridium;1-(3-propan-2-ylbenzene-6-id-1-yl)pyrazole
CID 57729572
4-Ethyl-1-phenylpyrazole;iridium
CID 57729613
Iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole
CID 58162883

Frequently Asked Questions

What is the IUPAC name of iridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of iridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole (CID 58621152) is iridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for iridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for iridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole is CCCc1[c-]c(-n2cc(C(F)(F)F)cn2)ccc1.[Ir].
What is the InChIKey of iridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole?
The InChIKey is PZARGXSCBPJRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N2.Ir/c1-2-4-10-5-3-6-12(7-10)18-9-11(8-17-18)13(14,15)16;/h3,5-6,8-9H,2,4H2,1H3;/q-1;.
What are the key properties of iridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole?
iridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole has a molecular weight of 445.46 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 58621152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).