(4S)-3-(benzenesulfonyl)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1H-pyrazole

C14H18N2O4S — CID 101019117

IUPAC(4S)-3-(benzenesulfonyl)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1H-pyrazole
SMILESCC1(C)OC[C@@H]([C@@H]2CNN=C2S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C14H18N2O4S/c1-14(2)19-9-12(20-14)11-8-15-16-13(11)21(17,18)10-6-4-3-5-7-10/h3-7,11-12,15H,8-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyIRXBDVDPLZZPCE-RYUDHWBXSA-N
MW310.38 g/mol
LogP1.14
Rot. Bonds2

About (4S)-3-(benzenesulfonyl)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1H-pyrazole

(4S)-3-(benzenesulfonyl)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1H-pyrazole (PubChem CID 101019117) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (4S)-3-(benzenesulfonyl)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Name(4S)-3-(benzenesulfonyl)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1H-pyrazole
PubChem CID101019117
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(4S)-3-(benzenesulfonyl)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1H-pyrazole
SMILESCC1(C)OC[C@@H]([C@@H]2CNN=C2S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C14H18N2O4S/c1-14(2)19-9-12(20-14)11-8-15-16-13(11)21(17,18)10-6-4-3-5-7-10/h3-7,11-12,15H,8-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyIRXBDVDPLZZPCE-RYUDHWBXSA-N
XLogP1.14
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-[(2R,3R)-3-(benzenesulfonyl)-3-phenylsulfanyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10763101
(4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol
CID 11056089
3-[[3-(4-chlorophenyl)sulfonyl-4,5-dihydro-1H-pyrazol-4-yl]sulfonyl]-4-phenyl-4,5-dihydro-1H-pyrazole
CID 11270937
(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-one
CID 12039244
[(S)-cyano-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] benzenesulfonate
CID 125434642
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine
CID 55303426
(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2H-furan-5-one
CID 161197599
(4R)-2,2-dimethyl-4-phenyl-1,3-dioxolane
CID 11344328
2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine
CID 174604761
(3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101180794
4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
CID 146294531
2-[4-(benzenesulfonyl)phenoxy]oxirane
CID 22346112

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(benzenesulfonyl)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1H-pyrazole?
The IUPAC name of (4S)-3-(benzenesulfonyl)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1H-pyrazole (CID 101019117) is (4S)-3-(benzenesulfonyl)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for (4S)-3-(benzenesulfonyl)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1H-pyrazole?
The canonical SMILES for (4S)-3-(benzenesulfonyl)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1H-pyrazole is CC1(C)OC[C@@H]([C@@H]2CNN=C2S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (4S)-3-(benzenesulfonyl)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1H-pyrazole?
The InChIKey is IRXBDVDPLZZPCE-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-14(2)19-9-12(20-14)11-8-15-16-13(11)21(17,18)10-6-4-3-5-7-10/h3-7,11-12,15H,8-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (4S)-3-(benzenesulfonyl)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1H-pyrazole?
(4S)-3-(benzenesulfonyl)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1H-pyrazole has a molecular weight of 310.38 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(benzenesulfonyl)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 101019117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).