N-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine

C13H22ClN3S — CID 105186138

IUPACN-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(Cl)cnn1C)C1(C)CCCS1
InChIInChI=1S/C13H22ClN3S/c1-4-7-15-12(13(2)6-5-8-18-13)11-10(14)9-16-17(11)3/h9,12,15H,4-8H2,1-3H3
InChIKeyVUIWFOIOSMBYAQ-UHFFFAOYSA-N
MW287.86 g/mol
LogP3.40
Rot. Bonds5

About N-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine

N-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine (PubChem CID 105186138) has the molecular formula C13H22ClN3S and a molecular weight of 287.86 g/mol. Its IUPAC name is N-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
PubChem CID105186138
Molecular FormulaC13H22ClN3S
Molecular Weight287.86 g/mol
Exact Mass287.12
IUPAC NameN-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(Cl)cnn1C)C1(C)CCCS1
InChIInChI=1S/C13H22ClN3S/c1-4-7-15-12(13(2)6-5-8-18-13)11-10(14)9-16-17(11)3/h9,12,15H,4-8H2,1-3H3
InChIKeyVUIWFOIOSMBYAQ-UHFFFAOYSA-N
XLogP3.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105104750
N-[(4-chloro-1-methylpyrazol-5-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine
CID 114661892
1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-1-(1-methylcyclopentyl)methanamine
CID 105046816
1-(4-chloro-1-methylpyrazol-5-yl)-N-propylpropan-1-amine
CID 114647778
N-[(2-methylthiolan-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 105100681
N-[(2-methylpyrazol-3-yl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 105148565
N-[[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopentyl)methyl]propan-1-amine
CID 105054630
N-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105186032
1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine
CID 114647517
[(4-chloro-1-methylpyrazol-5-yl)-(1-ethylcyclopentyl)methyl]hydrazine
CID 105338879
N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine
CID 105046465
N-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105173124

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine (CID 105186138) is N-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine is CCCNC(c1c(Cl)cnn1C)C1(C)CCCS1.
What is the InChIKey of N-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The InChIKey is VUIWFOIOSMBYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3S/c1-4-7-15-12(13(2)6-5-8-18-13)11-10(14)9-16-17(11)3/h9,12,15H,4-8H2,1-3H3.
What are the key properties of N-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
N-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine has a molecular weight of 287.86 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-methylpyrazol-5-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 105186138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).