3-bromo-N'-tert-butyl-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidine-5-carboximidamide

C18H17BrN6 — CID 157038669

IUPAC3-bromo-N'-tert-butyl-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidine-5-carboximidamide
SMILESCC(C)(C)/N=C(\N)c1ccn2nc(-c3cccc(C#N)c3)c(Br)c2n1
InChIInChI=1S/C18H17BrN6/c1-18(2,3)23-16(21)13-7-8-25-17(22-13)14(19)15(24-25)12-6-4-5-11(9-12)10-20/h4-9H,1-3H3,(H2,21,23)
InChIKeyKWOGLANLXBTTNQ-UHFFFAOYSA-N
MW397.28 g/mol
LogP3.53
Rot. Bonds2

About 3-bromo-N'-tert-butyl-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidine-5-carboximidamide

3-bromo-N'-tert-butyl-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidine-5-carboximidamide (PubChem CID 157038669) has the molecular formula C18H17BrN6 and a molecular weight of 397.28 g/mol. Its IUPAC name is 3-bromo-N'-tert-butyl-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidine-5-carboximidamide.

Molecular Properties

Compound Name3-bromo-N'-tert-butyl-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidine-5-carboximidamide
PubChem CID157038669
Molecular FormulaC18H17BrN6
Molecular Weight397.28 g/mol
Exact Mass396.07
IUPAC Name3-bromo-N'-tert-butyl-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidine-5-carboximidamide
SMILESCC(C)(C)/N=C(\N)c1ccn2nc(-c3cccc(C#N)c3)c(Br)c2n1
InChIInChI=1S/C18H17BrN6/c1-18(2,3)23-16(21)13-7-8-25-17(22-13)14(19)15(24-25)12-6-4-5-11(9-12)10-20/h4-9H,1-3H3,(H2,21,23)
InChIKeyKWOGLANLXBTTNQ-UHFFFAOYSA-N
XLogP3.53
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)-N-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 157038445
2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 166829281
3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropanamide
CID 175885580
3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038252
2-(3-cyanophenyl)-3-(1-ethyl-4-methylpyrazol-5-yl)-N-(2-hydroxy-2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 157038660
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)benzonitrile
CID 82556414
3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 168819667
3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038671
3-(5-bromo-4-methylthiophen-2-yl)benzonitrile
CID 132540534
3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
CID 139508840
1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea
CID 157038390
3-(3-amino-6-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)benzonitrile
CID 79730248

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-tert-butyl-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidine-5-carboximidamide?
The IUPAC name of 3-bromo-N'-tert-butyl-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidine-5-carboximidamide (CID 157038669) is 3-bromo-N'-tert-butyl-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidine-5-carboximidamide.
What is the SMILES notation for 3-bromo-N'-tert-butyl-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidine-5-carboximidamide?
The canonical SMILES for 3-bromo-N'-tert-butyl-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidine-5-carboximidamide is CC(C)(C)/N=C(\N)c1ccn2nc(-c3cccc(C#N)c3)c(Br)c2n1.
What is the InChIKey of 3-bromo-N'-tert-butyl-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidine-5-carboximidamide?
The InChIKey is KWOGLANLXBTTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6/c1-18(2,3)23-16(21)13-7-8-25-17(22-13)14(19)15(24-25)12-6-4-5-11(9-12)10-20/h4-9H,1-3H3,(H2,21,23).
What are the key properties of 3-bromo-N'-tert-butyl-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidine-5-carboximidamide?
3-bromo-N'-tert-butyl-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidine-5-carboximidamide has a molecular weight of 397.28 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-tert-butyl-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidine-5-carboximidamide is sourced from PubChem (CID 157038669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).