2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline

C18H21BN4O2 — CID 148906170

IUPAC2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
SMILESCn1cc(-c2ncc3c(B4OC(C)(C)C(C)(C)O4)cccc3n2)cn1
InChIInChI=1S/C18H21BN4O2/c1-17(2)18(3,4)25-19(24-17)14-7-6-8-15-13(14)10-20-16(22-15)12-9-21-23(5)11-12/h6-11H,1-5H3
InChIKeyPHSNSSIXPRQCFE-UHFFFAOYSA-N
MW336.20 g/mol
LogP2.33
Rot. Bonds2

About 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline

2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline (PubChem CID 148906170) has the molecular formula C18H21BN4O2 and a molecular weight of 336.20 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
PubChem CID148906170
Molecular FormulaC18H21BN4O2
Molecular Weight336.20 g/mol
Exact Mass336.18
IUPAC Name2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
SMILESCn1cc(-c2ncc3c(B4OC(C)(C)C(C)(C)O4)cccc3n2)cn1
InChIInChI=1S/C18H21BN4O2/c1-17(2)18(3,4)25-19(24-17)14-7-6-8-15-13(14)10-20-16(22-15)12-9-21-23(5)11-12/h6-11H,1-5H3
InChIKeyPHSNSSIXPRQCFE-UHFFFAOYSA-N
XLogP2.33
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-Dimethylpyrazol-1-yl)quinazoline
CID 2517501
2-[2-(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]pyrimido[1,2-b]indazole
CID 155528020
5-Methyl-2-(2-pyridin-3-ylquinazolin-4-yl)pyrazol-3-amine
CID 675349
4-(1-Phenylpyrazol-4-yl)quinazoline
CID 70691971
N-(3,4-difluorophenyl)-2-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 71296014
US10246456, Example 2
CID 140798204
US11845723, Example 140
CID 156536781
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 31921455
4-[(4-Methylquinazolin-2-yl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 53559217
2-[[2-(Pyrazol-1-ylmethyl)morpholin-4-yl]methyl]quinazolin-4-amine
CID 53561039
2-(Pyrazol-1-ylmethyl)-4-quinazolin-4-ylmorpholine
CID 53562873
2-[(4-Methylpyrazol-1-yl)methyl]-4-quinazolin-4-ylmorpholine
CID 53565588

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline (CID 148906170) is 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline is Cn1cc(-c2ncc3c(B4OC(C)(C)C(C)(C)O4)cccc3n2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?
The InChIKey is PHSNSSIXPRQCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BN4O2/c1-17(2)18(3,4)25-19(24-17)14-7-6-8-15-13(14)10-20-16(22-15)12-9-21-23(5)11-12/h6-11H,1-5H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?
2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline has a molecular weight of 336.20 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline is sourced from PubChem (CID 148906170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).