3-[3-[5-[4-(dimethoxymethyl)phenoxy]-1-ethylpyrazol-3-yl]phenyl]oxetan-3-amine;ethanesulfonyl chloride;N-[3-[3-[1-ethyl-5-(4-formylphenoxy)pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide;methane

C49H61ClN6O11S2 — CID 159219741

IUPAC3-[3-[5-[4-(dimethoxymethyl)phenoxy]-1-ethylpyrazol-3-yl]phenyl]oxetan-3-amine;ethanesulfonyl chloride;N-[3-[3-[1-ethyl-5-(4-formylphenoxy)pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide;methane
SMILESC.CCS(=O)(=O)Cl.CCn1nc(-c2cccc(C3(N)COC3)c2)cc1Oc1ccc(C(OC)OC)cc1.CCn1nc(-c2cccc(C3(NS(=O)(=O)CC)COC3)c2)cc1Oc1ccc(C=O)cc1
InChIInChI=1S/C23H25N3O5S.C23H27N3O4.C2H5ClO2S.CH4/c1-3-26-22(31-20-10-8-17(14-27)9-11-20)13-21(24-26)18-6-5-7-19(12-18)23(15-30-16-23)25-32(28,29)4-2;1-4-26-21(30-19-10-8-16(9-11-19)22(27-2)28-3)13-20(25-26)17-6-5-7-18(12-17)23(24)14-29-15-23;1-2-6(3,4)5;/h5-14,25H,3-4,15-16H2,1-2H3;5-13,22H,4,14-15,24H2,1-3H3;2H2,1H3;1H4
InChIKeyKRNMBISVDCQGJG-UHFFFAOYSA-N
MW1009.64 g/mol
LogP8.39
Rot. Bonds18

About 3-[3-[5-[4-(dimethoxymethyl)phenoxy]-1-ethylpyrazol-3-yl]phenyl]oxetan-3-amine;ethanesulfonyl chloride;N-[3-[3-[1-ethyl-5-(4-formylphenoxy)pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide;methane

3-[3-[5-[4-(dimethoxymethyl)phenoxy]-1-ethylpyrazol-3-yl]phenyl]oxetan-3-amine;ethanesulfonyl chloride;N-[3-[3-[1-ethyl-5-(4-formylphenoxy)pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide;methane (PubChem CID 159219741) has the molecular formula C49H61ClN6O11S2 and a molecular weight of 1009.64 g/mol. Its IUPAC name is 3-[3-[5-[4-(dimethoxymethyl)phenoxy]-1-ethylpyrazol-3-yl]phenyl]oxetan-3-amine;ethanesulfonyl chloride;N-[3-[3-[1-ethyl-5-(4-formylphenoxy)pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide;methane.

Molecular Properties

Compound Name3-[3-[5-[4-(dimethoxymethyl)phenoxy]-1-ethylpyrazol-3-yl]phenyl]oxetan-3-amine;ethanesulfonyl chloride;N-[3-[3-[1-ethyl-5-(4-formylphenoxy)pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide;methane
PubChem CID159219741
Molecular FormulaC49H61ClN6O11S2
Molecular Weight1009.64 g/mol
Exact Mass1008.35
IUPAC Name3-[3-[5-[4-(dimethoxymethyl)phenoxy]-1-ethylpyrazol-3-yl]phenyl]oxetan-3-amine;ethanesulfonyl chloride;N-[3-[3-[1-ethyl-5-(4-formylphenoxy)pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide;methane
SMILESC.CCS(=O)(=O)Cl.CCn1nc(-c2cccc(C3(N)COC3)c2)cc1Oc1ccc(C(OC)OC)cc1.CCn1nc(-c2cccc(C3(NS(=O)(=O)CC)COC3)c2)cc1Oc1ccc(C=O)cc1
InChIInChI=1S/C23H25N3O5S.C23H27N3O4.C2H5ClO2S.CH4/c1-3-26-22(31-20-10-8-17(14-27)9-11-20)13-21(24-26)18-6-5-7-19(12-18)23(15-30-16-23)25-32(28,29)4-2;1-4-26-21(30-19-10-8-16(9-11-19)22(27-2)28-3)13-20(25-26)17-6-5-7-18(12-17)23(24)14-29-15-23;1-2-6(3,4)5;/h5-14,25H,3-4,15-16H2,1-2H3;5-13,22H,4,14-15,24H2,1-3H3;2H2,1H3;1H4
InChIKeyKRNMBISVDCQGJG-UHFFFAOYSA-N
XLogP8.39
TPSA214.42 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.64
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[4-(dimethoxymethyl)phenoxy]-1-ethylpyrazol-3-yl]phenyl]oxetan-3-amine;ethanesulfonyl chloride;N-[3-[3-[1-ethyl-5-(4-formylphenoxy)pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide;methane?
The IUPAC name of 3-[3-[5-[4-(dimethoxymethyl)phenoxy]-1-ethylpyrazol-3-yl]phenyl]oxetan-3-amine;ethanesulfonyl chloride;N-[3-[3-[1-ethyl-5-(4-formylphenoxy)pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide;methane (CID 159219741) is 3-[3-[5-[4-(dimethoxymethyl)phenoxy]-1-ethylpyrazol-3-yl]phenyl]oxetan-3-amine;ethanesulfonyl chloride;N-[3-[3-[1-ethyl-5-(4-formylphenoxy)pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide;methane.
What is the SMILES notation for 3-[3-[5-[4-(dimethoxymethyl)phenoxy]-1-ethylpyrazol-3-yl]phenyl]oxetan-3-amine;ethanesulfonyl chloride;N-[3-[3-[1-ethyl-5-(4-formylphenoxy)pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide;methane?
The canonical SMILES for 3-[3-[5-[4-(dimethoxymethyl)phenoxy]-1-ethylpyrazol-3-yl]phenyl]oxetan-3-amine;ethanesulfonyl chloride;N-[3-[3-[1-ethyl-5-(4-formylphenoxy)pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide;methane is C.CCS(=O)(=O)Cl.CCn1nc(-c2cccc(C3(N)COC3)c2)cc1Oc1ccc(C(OC)OC)cc1.CCn1nc(-c2cccc(C3(NS(=O)(=O)CC)COC3)c2)cc1Oc1ccc(C=O)cc1.
What is the InChIKey of 3-[3-[5-[4-(dimethoxymethyl)phenoxy]-1-ethylpyrazol-3-yl]phenyl]oxetan-3-amine;ethanesulfonyl chloride;N-[3-[3-[1-ethyl-5-(4-formylphenoxy)pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide;methane?
The InChIKey is KRNMBISVDCQGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S.C23H27N3O4.C2H5ClO2S.CH4/c1-3-26-22(31-20-10-8-17(14-27)9-11-20)13-21(24-26)18-6-5-7-19(12-18)23(15-30-16-23)25-32(28,29)4-2;1-4-26-21(30-19-10-8-16(9-11-19)22(27-2)28-3)13-20(25-26)17-6-5-7-18(12-17)23(24)14-29-15-23;1-2-6(3,4)5;/h5-14,25H,3-4,15-16H2,1-2H3;5-13,22H,4,14-15,24H2,1-3H3;2H2,1H3;1H4.
What are the key properties of 3-[3-[5-[4-(dimethoxymethyl)phenoxy]-1-ethylpyrazol-3-yl]phenyl]oxetan-3-amine;ethanesulfonyl chloride;N-[3-[3-[1-ethyl-5-(4-formylphenoxy)pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide;methane?
3-[3-[5-[4-(dimethoxymethyl)phenoxy]-1-ethylpyrazol-3-yl]phenyl]oxetan-3-amine;ethanesulfonyl chloride;N-[3-[3-[1-ethyl-5-(4-formylphenoxy)pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide;methane has a molecular weight of 1009.64 g/mol, XLogP of 8.39, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[4-(dimethoxymethyl)phenoxy]-1-ethylpyrazol-3-yl]phenyl]oxetan-3-amine;ethanesulfonyl chloride;N-[3-[3-[1-ethyl-5-(4-formylphenoxy)pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide;methane is sourced from PubChem (CID 159219741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).