1-cyano-2-propan-2-yl-1-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]guanidine

C22H19N7OS — CID 87916504

IUPAC1-cyano-2-propan-2-yl-1-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]guanidine
SMILESCC(C)/N=C(\N)N(C#N)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C22H19N7OS/c1-14(2)27-22(24)28(13-23)16-6-3-5-15(11-16)18-8-9-25-21-17(12-26-29(18)21)20(30)19-7-4-10-31-19/h3-12,14H,1-2H3,(H2,24,27)
InChIKeyIOSQRGZFRNDYAW-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.70
Rot. Bonds5

About 1-cyano-2-propan-2-yl-1-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]guanidine

1-cyano-2-propan-2-yl-1-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]guanidine (PubChem CID 87916504) has the molecular formula C22H19N7OS and a molecular weight of 429.51 g/mol. Its IUPAC name is 1-cyano-2-propan-2-yl-1-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-propan-2-yl-1-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]guanidine
PubChem CID87916504
Molecular FormulaC22H19N7OS
Molecular Weight429.51 g/mol
Exact Mass429.14
IUPAC Name1-cyano-2-propan-2-yl-1-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]guanidine
SMILESCC(C)/N=C(\N)N(C#N)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C22H19N7OS/c1-14(2)27-22(24)28(13-23)16-6-3-5-15(11-16)18-8-9-25-21-17(12-26-29(18)21)20(30)19-7-4-10-31-19/h3-12,14H,1-2H3,(H2,24,27)
InChIKeyIOSQRGZFRNDYAW-UHFFFAOYSA-N
XLogP3.70
TPSA112.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Indiplon
CID 6450813
Lorediplon
CID 12004146
N,N-diethyl-3-methyl-1-(2-methylphenyl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 2409032
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 229
CID 134539886
US10100058, Example 105
CID 134540034
US10100058, Example 225
CID 134540086
US10100058, Example 228
CID 134540119
N-[2-(dimethylamino)ethyl]-3-(6-thiophen-2-ylimidazo[1,2-b]pyridazin-3-yl)benzamide
CID 137227337
US10100058, Example 275
CID 134539929
N-(2-phenyl-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidin-7-yl)pyridine-3-carboxamide
CID 127036564

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-propan-2-yl-1-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]guanidine?
The IUPAC name of 1-cyano-2-propan-2-yl-1-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]guanidine (CID 87916504) is 1-cyano-2-propan-2-yl-1-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]guanidine.
What is the SMILES notation for 1-cyano-2-propan-2-yl-1-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]guanidine?
The canonical SMILES for 1-cyano-2-propan-2-yl-1-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]guanidine is CC(C)/N=C(\N)N(C#N)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1.
What is the InChIKey of 1-cyano-2-propan-2-yl-1-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]guanidine?
The InChIKey is IOSQRGZFRNDYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7OS/c1-14(2)27-22(24)28(13-23)16-6-3-5-15(11-16)18-8-9-25-21-17(12-26-29(18)21)20(30)19-7-4-10-31-19/h3-12,14H,1-2H3,(H2,24,27).
What are the key properties of 1-cyano-2-propan-2-yl-1-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]guanidine?
1-cyano-2-propan-2-yl-1-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]guanidine has a molecular weight of 429.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-propan-2-yl-1-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]guanidine is sourced from PubChem (CID 87916504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).