5-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-N-propyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

C16H22F2N4O3 — CID 131689096

IUPAC5-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-N-propyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESCCCNC(=O)c1n[nH]c2c1CC(CNC(=O)C1CC(F)(F)C1)OC2
InChIInChI=1S/C16H22F2N4O3/c1-2-3-19-15(24)13-11-4-10(25-8-12(11)21-22-13)7-20-14(23)9-5-16(17,18)6-9/h9-10H,2-8H2,1H3,(H,19,24)(H,20,23)(H,21,22)
InChIKeyBAQKJSKGYUMTIY-UHFFFAOYSA-N
MW356.37 g/mol
LogP1.15
Rot. Bonds6

About 5-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-N-propyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

5-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-N-propyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 131689096) has the molecular formula C16H22F2N4O3 and a molecular weight of 356.37 g/mol. Its IUPAC name is 5-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-N-propyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-N-propyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID131689096
Molecular FormulaC16H22F2N4O3
Molecular Weight356.37 g/mol
Exact Mass356.17
IUPAC Name5-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-N-propyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESCCCNC(=O)c1n[nH]c2c1CC(CNC(=O)C1CC(F)(F)C1)OC2
InChIInChI=1S/C16H22F2N4O3/c1-2-3-19-15(24)13-11-4-10(25-8-12(11)21-22-13)7-20-14(23)9-5-16(17,18)6-9/h9-10H,2-8H2,1H3,(H,19,24)(H,20,23)(H,21,22)
InChIKeyBAQKJSKGYUMTIY-UHFFFAOYSA-N
XLogP1.15
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-N-propyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of 5-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-N-propyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (CID 131689096) is 5-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-N-propyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for 5-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-N-propyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for 5-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-N-propyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is CCCNC(=O)c1n[nH]c2c1CC(CNC(=O)C1CC(F)(F)C1)OC2.
What is the InChIKey of 5-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-N-propyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is BAQKJSKGYUMTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N4O3/c1-2-3-19-15(24)13-11-4-10(25-8-12(11)21-22-13)7-20-14(23)9-5-16(17,18)6-9/h9-10H,2-8H2,1H3,(H,19,24)(H,20,23)(H,21,22).
What are the key properties of 5-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-N-propyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
5-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-N-propyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 356.37 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-N-propyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 131689096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).