(5S,7R)-N-[(5-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

C16H20N4O3 — CID 146115459

IUPAC(5S,7R)-N-[(5-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)nc1
InChIInChI=1S/C16H20N4O3/c1-9-6-13-14(10(2)23-9)19-20-15(13)16(21)18-7-11-4-5-12(22-3)8-17-11/h4-5,8-10H,6-7H2,1-3H3,(H,18,21)(H,19,20)/t9-,10+/m0/s1
InChIKeyQZIHXZIEPDWOTQ-VHSXEESVSA-N
MW316.36 g/mol
LogP1.77
Rot. Bonds4

About (5S,7R)-N-[(5-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

(5S,7R)-N-[(5-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146115459) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (5S,7R)-N-[(5-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-[(5-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146115459
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(5S,7R)-N-[(5-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)nc1
InChIInChI=1S/C16H20N4O3/c1-9-6-13-14(10(2)23-9)19-20-15(13)16(21)18-7-11-4-5-12(22-3)8-17-11/h4-5,8-10H,6-7H2,1-3H3,(H,18,21)(H,19,20)/t9-,10+/m0/s1
InChIKeyQZIHXZIEPDWOTQ-VHSXEESVSA-N
XLogP1.77
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-[(5-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5S,7R)-N-[(5-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (CID 146115459) is (5S,7R)-N-[(5-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5S,7R)-N-[(5-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5S,7R)-N-[(5-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is COc1ccc(CNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)nc1.
What is the InChIKey of (5S,7R)-N-[(5-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is QZIHXZIEPDWOTQ-VHSXEESVSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-9-6-13-14(10(2)23-9)19-20-15(13)16(21)18-7-11-4-5-12(22-3)8-17-11/h4-5,8-10H,6-7H2,1-3H3,(H,18,21)(H,19,20)/t9-,10+/m0/s1.
What are the key properties of (5S,7R)-N-[(5-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
(5S,7R)-N-[(5-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-[(5-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146115459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).