N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

C17H22N6O3 — CID 91786984

IUPACN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide
SMILESO=C(NC1CC(c2nnc(CO)n2C2CC2)C1)c1n[nH]c2c1COCC2
InChIInChI=1S/C17H22N6O3/c24-7-14-20-22-16(23(14)11-1-2-11)9-5-10(6-9)18-17(25)15-12-8-26-4-3-13(12)19-21-15/h9-11,24H,1-8H2,(H,18,25)(H,19,21)
InChIKeyAEZOHCTXBJMEFM-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.58
Rot. Bonds5

About N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide (PubChem CID 91786984) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide
PubChem CID91786984
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC NameN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide
SMILESO=C(NC1CC(c2nnc(CO)n2C2CC2)C1)c1n[nH]c2c1COCC2
InChIInChI=1S/C17H22N6O3/c24-7-14-20-22-16(23(14)11-1-2-11)9-5-10(6-9)18-17(25)15-12-8-26-4-3-13(12)19-21-15/h9-11,24H,1-8H2,(H,18,25)(H,19,21)
InChIKeyAEZOHCTXBJMEFM-UHFFFAOYSA-N
XLogP0.58
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide?
The IUPAC name of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide (CID 91786984) is N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide is O=C(NC1CC(c2nnc(CO)n2C2CC2)C1)c1n[nH]c2c1COCC2.
What is the InChIKey of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide?
The InChIKey is AEZOHCTXBJMEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c24-7-14-20-22-16(23(14)11-1-2-11)9-5-10(6-9)18-17(25)15-12-8-26-4-3-13(12)19-21-15/h9-11,24H,1-8H2,(H,18,25)(H,19,21).
What are the key properties of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide?
N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide is sourced from PubChem (CID 91786984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).