4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7-[[3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyrrolo[1,2-b]pyridazine

C33H31BF2N6O2 — CID 174013900

IUPAC4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7-[[3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyrrolo[1,2-b]pyridazine
SMILESCn1cc(-c2ccnn3c(Cn4cc(B5OC(C)(C)C(C)(C)O5)c(-c5ccc(F)cc5)n4)ccc23)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C33H31BF2N6O2/c1-32(2)33(3,4)44-34(43-32)28-20-41(39-31(28)22-8-12-24(36)13-9-22)18-25-14-15-29-26(16-17-37-42(25)29)27-19-40(5)38-30(27)21-6-10-23(35)11-7-21/h6-17,19-20H,18H2,1-5H3
InChIKeyQVXPNCDOXJNOLE-UHFFFAOYSA-N
MW592.46 g/mol
LogP5.89
Rot. Bonds6

About 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7-[[3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyrrolo[1,2-b]pyridazine

4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7-[[3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyrrolo[1,2-b]pyridazine (PubChem CID 174013900) has the molecular formula C33H31BF2N6O2 and a molecular weight of 592.46 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7-[[3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyrrolo[1,2-b]pyridazine.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7-[[3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyrrolo[1,2-b]pyridazine
PubChem CID174013900
Molecular FormulaC33H31BF2N6O2
Molecular Weight592.46 g/mol
Exact Mass592.26
IUPAC Name4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7-[[3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyrrolo[1,2-b]pyridazine
SMILESCn1cc(-c2ccnn3c(Cn4cc(B5OC(C)(C)C(C)(C)O5)c(-c5ccc(F)cc5)n4)ccc23)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C33H31BF2N6O2/c1-32(2)33(3,4)44-34(43-32)28-20-41(39-31(28)22-8-12-24(36)13-9-22)18-25-14-15-29-26(16-17-37-42(25)29)27-19-40(5)38-30(27)21-6-10-23(35)11-7-21/h6-17,19-20H,18H2,1-5H3
InChIKeyQVXPNCDOXJNOLE-UHFFFAOYSA-N
XLogP5.89
TPSA71.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.46
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7-[[3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyrrolo[1,2-b]pyridazine?
The IUPAC name of 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7-[[3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyrrolo[1,2-b]pyridazine (CID 174013900) is 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7-[[3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyrrolo[1,2-b]pyridazine.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7-[[3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyrrolo[1,2-b]pyridazine?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7-[[3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyrrolo[1,2-b]pyridazine is Cn1cc(-c2ccnn3c(Cn4cc(B5OC(C)(C)C(C)(C)O5)c(-c5ccc(F)cc5)n4)ccc23)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7-[[3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyrrolo[1,2-b]pyridazine?
The InChIKey is QVXPNCDOXJNOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BF2N6O2/c1-32(2)33(3,4)44-34(43-32)28-20-41(39-31(28)22-8-12-24(36)13-9-22)18-25-14-15-29-26(16-17-37-42(25)29)27-19-40(5)38-30(27)21-6-10-23(35)11-7-21/h6-17,19-20H,18H2,1-5H3.
What are the key properties of 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7-[[3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyrrolo[1,2-b]pyridazine?
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7-[[3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyrrolo[1,2-b]pyridazine has a molecular weight of 592.46 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-7-[[3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyrrolo[1,2-b]pyridazine is sourced from PubChem (CID 174013900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).