N-[(1Z)-1-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)buta-1,3-dienyl]-N'-pyrrolidin-3-ylcarbamimidoyl fluoride

C19H23FN6O — CID 171505536

IUPACN-[(1Z)-1-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)buta-1,3-dienyl]-N'-pyrrolidin-3-ylcarbamimidoyl fluoride
SMILESC=C/C=C(\N/C(F)=N/C1CCNC1)c1cnn2cc(OC)c(C3CC3)nc12
InChIInChI=1S/C19H23FN6O/c1-3-4-15(24-19(20)23-13-7-8-21-9-13)14-10-22-26-11-16(27-2)17(12-5-6-12)25-18(14)26/h3-4,10-13,21H,1,5-9H2,2H3,(H,23,24)/b15-4-
InChIKeyJNEGWTDNJQAVHG-TVPGTPATSA-N
MW370.43 g/mol
LogP2.42
Rot. Bonds6

About N-[(1Z)-1-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)buta-1,3-dienyl]-N'-pyrrolidin-3-ylcarbamimidoyl fluoride

N-[(1Z)-1-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)buta-1,3-dienyl]-N'-pyrrolidin-3-ylcarbamimidoyl fluoride (PubChem CID 171505536) has the molecular formula C19H23FN6O and a molecular weight of 370.43 g/mol. Its IUPAC name is N-[(1Z)-1-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)buta-1,3-dienyl]-N'-pyrrolidin-3-ylcarbamimidoyl fluoride.

Molecular Properties

Compound NameN-[(1Z)-1-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)buta-1,3-dienyl]-N'-pyrrolidin-3-ylcarbamimidoyl fluoride
PubChem CID171505536
Molecular FormulaC19H23FN6O
Molecular Weight370.43 g/mol
Exact Mass370.19
IUPAC NameN-[(1Z)-1-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)buta-1,3-dienyl]-N'-pyrrolidin-3-ylcarbamimidoyl fluoride
SMILESC=C/C=C(\N/C(F)=N/C1CCNC1)c1cnn2cc(OC)c(C3CC3)nc12
InChIInChI=1S/C19H23FN6O/c1-3-4-15(24-19(20)23-13-7-8-21-9-13)14-10-22-26-11-16(27-2)17(12-5-6-12)25-18(14)26/h3-4,10-13,21H,1,5-9H2,2H3,(H,23,24)/b15-4-
InChIKeyJNEGWTDNJQAVHG-TVPGTPATSA-N
XLogP2.42
TPSA75.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)buta-1,3-dienyl]-N'-pyrrolidin-3-ylcarbamimidoyl fluoride?
The IUPAC name of N-[(1Z)-1-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)buta-1,3-dienyl]-N'-pyrrolidin-3-ylcarbamimidoyl fluoride (CID 171505536) is N-[(1Z)-1-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)buta-1,3-dienyl]-N'-pyrrolidin-3-ylcarbamimidoyl fluoride.
What is the SMILES notation for N-[(1Z)-1-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)buta-1,3-dienyl]-N'-pyrrolidin-3-ylcarbamimidoyl fluoride?
The canonical SMILES for N-[(1Z)-1-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)buta-1,3-dienyl]-N'-pyrrolidin-3-ylcarbamimidoyl fluoride is C=C/C=C(\N/C(F)=N/C1CCNC1)c1cnn2cc(OC)c(C3CC3)nc12.
What is the InChIKey of N-[(1Z)-1-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)buta-1,3-dienyl]-N'-pyrrolidin-3-ylcarbamimidoyl fluoride?
The InChIKey is JNEGWTDNJQAVHG-TVPGTPATSA-N. The full InChI is InChI=1S/C19H23FN6O/c1-3-4-15(24-19(20)23-13-7-8-21-9-13)14-10-22-26-11-16(27-2)17(12-5-6-12)25-18(14)26/h3-4,10-13,21H,1,5-9H2,2H3,(H,23,24)/b15-4-.
What are the key properties of N-[(1Z)-1-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)buta-1,3-dienyl]-N'-pyrrolidin-3-ylcarbamimidoyl fluoride?
N-[(1Z)-1-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)buta-1,3-dienyl]-N'-pyrrolidin-3-ylcarbamimidoyl fluoride has a molecular weight of 370.43 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)buta-1,3-dienyl]-N'-pyrrolidin-3-ylcarbamimidoyl fluoride is sourced from PubChem (CID 171505536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).