(4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol

C12H19ClN2OS2 — CID 114645203

IUPAC(4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol
SMILESCCC1SCCSC1C(O)c1c(Cl)cnn1CC
InChIInChI=1S/C12H19ClN2OS2/c1-3-9-12(18-6-5-17-9)11(16)10-8(13)7-14-15(10)4-2/h7,9,11-12,16H,3-6H2,1-2H3
InChIKeySRFDCKMTIAZNLS-UHFFFAOYSA-N
MW306.88 g/mol
LogP3.22
Rot. Bonds4

About (4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol

(4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol (PubChem CID 114645203) has the molecular formula C12H19ClN2OS2 and a molecular weight of 306.88 g/mol. Its IUPAC name is (4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol.

Molecular Properties

Compound Name(4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol
PubChem CID114645203
Molecular FormulaC12H19ClN2OS2
Molecular Weight306.88 g/mol
Exact Mass306.06
IUPAC Name(4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol
SMILESCCC1SCCSC1C(O)c1c(Cl)cnn1CC
InChIInChI=1S/C12H19ClN2OS2/c1-3-9-12(18-6-5-17-9)11(16)10-8(13)7-14-15(10)4-2/h7,9,11-12,16H,3-6H2,1-2H3
InChIKeySRFDCKMTIAZNLS-UHFFFAOYSA-N
XLogP3.22
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol
CID 114645209
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 114659571
(4-chloro-1-ethylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol
CID 115834933
(3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol
CID 113299465
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine
CID 114658071
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2-propylpyrazol-3-yl)methanamine
CID 115387757
1-(4-chloro-1-ethylpyrazol-5-yl)-2-cyclohexylethane-1,2-diol
CID 103459014
(4-chloro-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanol
CID 114645296
1-(4-chloro-1-ethylpyrazol-5-yl)-2-(cyclopropylamino)ethanol
CID 114665852
1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylbutane-1,2-diol
CID 103449247
1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol
CID 103457095
1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethoxyethanol
CID 114644164

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol?
The IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol (CID 114645203) is (4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol.
What is the SMILES notation for (4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol?
The canonical SMILES for (4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol is CCC1SCCSC1C(O)c1c(Cl)cnn1CC.
What is the InChIKey of (4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol?
The InChIKey is SRFDCKMTIAZNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2OS2/c1-3-9-12(18-6-5-17-9)11(16)10-8(13)7-14-15(10)4-2/h7,9,11-12,16H,3-6H2,1-2H3.
What are the key properties of (4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol?
(4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol has a molecular weight of 306.88 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol is sourced from PubChem (CID 114645203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).