2-[1-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]-1H-pyrimidin-6-one

C17H21N5O3 — CID 146093569

IUPAC2-[1-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]-1H-pyrimidin-6-one
SMILESC[C@@H]1Cc2c(nn(C)c2C(=O)N2CC(c3nccc(=O)[nH]3)C2)[C@H](C)O1
InChIInChI=1S/C17H21N5O3/c1-9-6-12-14(10(2)25-9)20-21(3)15(12)17(24)22-7-11(8-22)16-18-5-4-13(23)19-16/h4-5,9-11H,6-8H2,1-3H3,(H,18,19,23)/t9-,10+/m1/s1
InChIKeyBKWRKDMJMBWVMR-ZJUUUORDSA-N
MW343.39 g/mol
LogP0.77
Rot. Bonds2

About 2-[1-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]-1H-pyrimidin-6-one

2-[1-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 146093569) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[1-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]-1H-pyrimidin-6-one
PubChem CID146093569
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name2-[1-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]-1H-pyrimidin-6-one
SMILESC[C@@H]1Cc2c(nn(C)c2C(=O)N2CC(c3nccc(=O)[nH]3)C2)[C@H](C)O1
InChIInChI=1S/C17H21N5O3/c1-9-6-12-14(10(2)25-9)20-21(3)15(12)17(24)22-7-11(8-22)16-18-5-4-13(23)19-16/h4-5,9-11H,6-8H2,1-3H3,(H,18,19,23)/t9-,10+/m1/s1
InChIKeyBKWRKDMJMBWVMR-ZJUUUORDSA-N
XLogP0.77
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

[5-(dimethylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone
CID 146093592
[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone
CID 146093390
[4-(1-hydroxycyclopropyl)piperidin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone
CID 146100536
[4-(1H-imidazol-5-yl)piperidin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone
CID 146093333
(3-ethyl-3-hydroxyazetidin-1-yl)-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone
CID 146100395
3-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 146093541
4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile
CID 167842284
(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone
CID 146100556
1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one
CID 146093531
(5R,7S)-2,5,7-trimethyl-N-(3-methylcyclobutyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 154794803
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone
CID 146076388
(5R,7S)-N-[(1-hydroxycyclobutyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 146100387

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]-1H-pyrimidin-6-one (CID 146093569) is 2-[1-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]-1H-pyrimidin-6-one is C[C@@H]1Cc2c(nn(C)c2C(=O)N2CC(c3nccc(=O)[nH]3)C2)[C@H](C)O1.
What is the InChIKey of 2-[1-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is BKWRKDMJMBWVMR-ZJUUUORDSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-9-6-12-14(10(2)25-9)20-21(3)15(12)17(24)22-7-11(8-22)16-18-5-4-13(23)19-16/h4-5,9-11H,6-8H2,1-3H3,(H,18,19,23)/t9-,10+/m1/s1.
What are the key properties of 2-[1-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]-1H-pyrimidin-6-one?
2-[1-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 343.39 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 146093569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).