4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine

C12H20ClN3S — CID 83196510

IUPAC4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine
SMILESCCNC1CSCC1Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C12H20ClN3S/c1-4-14-10-7-17-6-9(10)5-11-12(13)8(2)15-16(11)3/h9-10,14H,4-7H2,1-3H3
InChIKeyHODDVTSGMGZMPE-UHFFFAOYSA-N
MW273.83 g/mol
LogP2.27
Rot. Bonds4

About 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine

4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine (PubChem CID 83196510) has the molecular formula C12H20ClN3S and a molecular weight of 273.83 g/mol. Its IUPAC name is 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine.

Molecular Properties

Compound Name4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine
PubChem CID83196510
Molecular FormulaC12H20ClN3S
Molecular Weight273.83 g/mol
Exact Mass273.11
IUPAC Name4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine
SMILESCCNC1CSCC1Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C12H20ClN3S/c1-4-14-10-7-17-6-9(10)5-11-12(13)8(2)15-16(11)3/h9-10,14H,4-7H2,1-3H3
InChIKeyHODDVTSGMGZMPE-UHFFFAOYSA-N
XLogP2.27
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine?
The IUPAC name of 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine (CID 83196510) is 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine.
What is the SMILES notation for 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine?
The canonical SMILES for 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine is CCNC1CSCC1Cc1c(Cl)c(C)nn1C.
What is the InChIKey of 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine?
The InChIKey is HODDVTSGMGZMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3S/c1-4-14-10-7-17-6-9(10)5-11-12(13)8(2)15-16(11)3/h9-10,14H,4-7H2,1-3H3.
What are the key properties of 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine?
4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine has a molecular weight of 273.83 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-ethylthiolan-3-amine is sourced from PubChem (CID 83196510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).