(5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide

C17H22N4O2 — CID 146113712

IUPAC(5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESCc1cccnc1CNC(=O)c1nn(C)c2c1C[C@@H](C)O[C@H]2C
InChIInChI=1S/C17H22N4O2/c1-10-6-5-7-18-14(10)9-19-17(22)15-13-8-11(2)23-12(3)16(13)21(4)20-15/h5-7,11-12H,8-9H2,1-4H3,(H,19,22)/t11-,12+/m1/s1
InChIKeyAGTQLFVMRKCWSV-NEPJUHHUSA-N
MW314.39 g/mol
LogP2.08
Rot. Bonds3

About (5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide

(5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146113712) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146113712
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESCc1cccnc1CNC(=O)c1nn(C)c2c1C[C@@H](C)O[C@H]2C
InChIInChI=1S/C17H22N4O2/c1-10-6-5-7-18-14(10)9-19-17(22)15-13-8-11(2)23-12(3)16(13)21(4)20-15/h5-7,11-12H,8-9H2,1-4H3,(H,19,22)/t11-,12+/m1/s1
InChIKeyAGTQLFVMRKCWSV-NEPJUHHUSA-N
XLogP2.08
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide (CID 146113712) is (5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide is Cc1cccnc1CNC(=O)c1nn(C)c2c1C[C@@H](C)O[C@H]2C.
What is the InChIKey of (5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is AGTQLFVMRKCWSV-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-10-6-5-7-18-14(10)9-19-17(22)15-13-8-11(2)23-12(3)16(13)21(4)20-15/h5-7,11-12H,8-9H2,1-4H3,(H,19,22)/t11-,12+/m1/s1.
What are the key properties of (5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
(5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146113712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).