5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile

C19H21N3O4S — CID 102255542

IUPAC5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile
SMILESCSc1n[nH]c([C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@H]2OCc2ccccc2)c1C#N
InChIInChI=1S/C19H21N3O4S/c1-19(2)25-16-15(23-10-11-7-5-4-6-8-11)14(24-18(16)26-19)13-12(9-20)17(27-3)22-21-13/h4-8,14-16,18H,10H2,1-3H3,(H,21,22)/t14-,15+,16+,18+/m1/s1
InChIKeyLRTNCROSHSHCFE-CVYDXHPNSA-N
MW387.46 g/mol
LogP3.14
Rot. Bonds5

About 5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile

5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile (PubChem CID 102255542) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile
PubChem CID102255542
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile
SMILESCSc1n[nH]c([C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@H]2OCc2ccccc2)c1C#N
InChIInChI=1S/C19H21N3O4S/c1-19(2)25-16-15(23-10-11-7-5-4-6-8-11)14(24-18(16)26-19)13-12(9-20)17(27-3)22-21-13/h4-8,14-16,18H,10H2,1-3H3,(H,21,22)/t14-,15+,16+,18+/m1/s1
InChIKeyLRTNCROSHSHCFE-CVYDXHPNSA-N
XLogP3.14
TPSA89.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonitrile
CID 11608796
4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile
CID 102252977
6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile
CID 73175458
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(2S)-2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile
CID 143348073
2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetonitrile
CID 75032875
3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]propanenitrile
CID 10415501
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile (CID 102255542) is 5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile is CSc1n[nH]c([C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@H]2OCc2ccccc2)c1C#N.
What is the InChIKey of 5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile?
The InChIKey is LRTNCROSHSHCFE-CVYDXHPNSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-19(2)25-16-15(23-10-11-7-5-4-6-8-11)14(24-18(16)26-19)13-12(9-20)17(27-3)22-21-13/h4-8,14-16,18H,10H2,1-3H3,(H,21,22)/t14-,15+,16+,18+/m1/s1.
What are the key properties of 5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile?
5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile has a molecular weight of 387.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-methylsulfanyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 102255542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).