3-(3,5-dimethylpyrazol-1-yl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]propan-1-one

C19H29N3O4 — CID 119071245

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)n1
InChIInChI=1S/C19H29N3O4/c1-13-9-14(2)22(20-13)6-3-18(23)21-10-15-11-26-8-5-19(15,24)16-12-25-7-4-17(16)21/h9,15-17,24H,3-8,10-12H2,1-2H3/t15-,16+,17-,19-/m0/s1
InChIKeyUNMIRNLRVIJSDG-ZMMAXQRCSA-N
MW363.46 g/mol
LogP0.90
Rot. Bonds3

About 3-(3,5-dimethylpyrazol-1-yl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]propan-1-one

3-(3,5-dimethylpyrazol-1-yl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]propan-1-one (PubChem CID 119071245) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]propan-1-one
PubChem CID119071245
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)n1
InChIInChI=1S/C19H29N3O4/c1-13-9-14(2)22(20-13)6-3-18(23)21-10-15-11-26-8-5-19(15,24)16-12-25-7-4-17(16)21/h9,15-17,24H,3-8,10-12H2,1-2H3/t15-,16+,17-,19-/m0/s1
InChIKeyUNMIRNLRVIJSDG-ZMMAXQRCSA-N
XLogP0.90
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-1-propanone
CID 91907696
1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-propanone
CID 91907712
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl]-1-propanone
CID 91918161
1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undec-9-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-propanone
CID 91919113
rac-(4aS,6aS,10aS,10bS)-5-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]decahydro-1H,10aH-dipyrano[4,3-b:4',3'-d]pyridin-10a-ol
CID 118763939
2-(3,5-Dimethyl-1H-pyrazol-1-YL)-1-{4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-YL}ethan-1-one
CID 124051652
rac-(4aS,6aS,10aS,10bS)-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]decahydro-1H,10aH-dipyrano[4,3-b:4',3'-d]pyridin-10a-ol
CID 118761124
rac-(4aS,6aS,10aS,10bS)-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]decahydro-1H,10aH-dipyrano[4,3-b:4',3'-d]pyridin-10a-ol
CID 118767737
rac-(4aS,6aS,10aS,10bS)-5-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]decahydro-1H,10aH-dipyrano[4,3-b:4',3'-d]pyridin-10a-ol
CID 118769767
rac-(4aS,6aS,10aS,10bS)-5-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]decahydro-1H,10aH-dipyrano[4,3-b:4',3'-d]pyridin-10a-ol
CID 118771930
rac-(4aS,6aS,10aS,10bS)-5-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]decahydro-1H,10aH-dipyrano[4,3-b:4',3'-d]pyridin-10a-ol
CID 118779688
rac-(4aS,6aS,10aS,10bS)-5-[(3-methyl-1H-pyrazol-1-yl)acetyl]decahydro-1H,10aH-dipyrano[4,3-b:4',3'-d]pyridin-10a-ol
CID 118782241

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]propan-1-one (CID 119071245) is 3-(3,5-dimethylpyrazol-1-yl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]propan-1-one is Cc1cc(C)n(CCC(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]propan-1-one?
The InChIKey is UNMIRNLRVIJSDG-ZMMAXQRCSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-13-9-14(2)22(20-13)6-3-18(23)21-10-15-11-26-8-5-19(15,24)16-12-25-7-4-17(16)21/h9,15-17,24H,3-8,10-12H2,1-2H3/t15-,16+,17-,19-/m0/s1.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]propan-1-one?
3-(3,5-dimethylpyrazol-1-yl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]propan-1-one has a molecular weight of 363.46 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]propan-1-one is sourced from PubChem (CID 119071245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).