(4-chloro-1-methylpyrazol-5-yl)-(1,4-oxathian-2-yl)methanamine

C9H14ClN3OS — CID 114658085

IUPAC(4-chloro-1-methylpyrazol-5-yl)-(1,4-oxathian-2-yl)methanamine
SMILESCn1ncc(Cl)c1C(N)C1CSCCO1
InChIInChI=1S/C9H14ClN3OS/c1-13-9(6(10)4-12-13)8(11)7-5-15-3-2-14-7/h4,7-8H,2-3,5,11H2,1H3
InChIKeyLVUIYXPGVRZBMA-UHFFFAOYSA-N
MW247.75 g/mol
LogP1.21
Rot. Bonds2

About (4-chloro-1-methylpyrazol-5-yl)-(1,4-oxathian-2-yl)methanamine

(4-chloro-1-methylpyrazol-5-yl)-(1,4-oxathian-2-yl)methanamine (PubChem CID 114658085) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is (4-chloro-1-methylpyrazol-5-yl)-(1,4-oxathian-2-yl)methanamine.

Molecular Properties

Compound Name(4-chloro-1-methylpyrazol-5-yl)-(1,4-oxathian-2-yl)methanamine
PubChem CID114658085
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC Name(4-chloro-1-methylpyrazol-5-yl)-(1,4-oxathian-2-yl)methanamine
SMILESCn1ncc(Cl)c1C(N)C1CSCCO1
InChIInChI=1S/C9H14ClN3OS/c1-13-9(6(10)4-12-13)8(11)7-5-15-3-2-14-7/h4,7-8H,2-3,5,11H2,1H3
InChIKeyLVUIYXPGVRZBMA-UHFFFAOYSA-N
XLogP1.21
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Chloro-1-ethylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103216277
1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103216281
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103216359
1-(4-Chloro-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103216360
1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103216364
1-[4-Chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103216491
1-(4-Chloro-1-propylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
CID 103474709
1-(4-Chloro-1-ethylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
CID 103474787
1-(4-Chloro-1-methylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
CID 103475127
1-(4-Chloro-1-propan-2-ylpyrazol-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
CID 103475231
1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
CID 103475605
1-(4-Chloro-1-propan-2-ylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 113789419

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-(1,4-oxathian-2-yl)methanamine?
The IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-(1,4-oxathian-2-yl)methanamine (CID 114658085) is (4-chloro-1-methylpyrazol-5-yl)-(1,4-oxathian-2-yl)methanamine.
What is the SMILES notation for (4-chloro-1-methylpyrazol-5-yl)-(1,4-oxathian-2-yl)methanamine?
The canonical SMILES for (4-chloro-1-methylpyrazol-5-yl)-(1,4-oxathian-2-yl)methanamine is Cn1ncc(Cl)c1C(N)C1CSCCO1.
What is the InChIKey of (4-chloro-1-methylpyrazol-5-yl)-(1,4-oxathian-2-yl)methanamine?
The InChIKey is LVUIYXPGVRZBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3OS/c1-13-9(6(10)4-12-13)8(11)7-5-15-3-2-14-7/h4,7-8H,2-3,5,11H2,1H3.
What are the key properties of (4-chloro-1-methylpyrazol-5-yl)-(1,4-oxathian-2-yl)methanamine?
(4-chloro-1-methylpyrazol-5-yl)-(1,4-oxathian-2-yl)methanamine has a molecular weight of 247.75 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrazol-5-yl)-(1,4-oxathian-2-yl)methanamine is sourced from PubChem (CID 114658085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).