N-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine

C12H20ClN3S — CID 105186032

IUPACN-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(Cl)cnn1C)C1CCSC1
InChIInChI=1S/C12H20ClN3S/c1-3-5-14-11(9-4-6-17-8-9)12-10(13)7-15-16(12)2/h7,9,11,14H,3-6,8H2,1-2H3
InChIKeyDSPYEPOHNAJECF-UHFFFAOYSA-N
MW273.83 g/mol
LogP2.87
Rot. Bonds5

About N-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine

N-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine (PubChem CID 105186032) has the molecular formula C12H20ClN3S and a molecular weight of 273.83 g/mol. Its IUPAC name is N-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine
PubChem CID105186032
Molecular FormulaC12H20ClN3S
Molecular Weight273.83 g/mol
Exact Mass273.11
IUPAC NameN-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(Cl)cnn1C)C1CCSC1
InChIInChI=1S/C12H20ClN3S/c1-3-5-14-11(9-4-6-17-8-9)12-10(13)7-15-16(12)2/h7,9,11,14H,3-6,8H2,1-2H3
InChIKeyDSPYEPOHNAJECF-UHFFFAOYSA-N
XLogP2.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105183177
N-[(4-chloro-1-propylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 114649242
N-[(4-chloro-1-methylpyrazol-5-yl)-cyclohexylmethyl]ethanamine
CID 114647881
N-[(4-chloro-1-propylpyrazol-5-yl)-(3-methylcyclopentyl)methyl]propan-1-amine
CID 114655689
N-[(4-bromo-1-methylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 114649244
N-[(4-chloro-1-ethylpyrazol-5-yl)-cyclobutylmethyl]propan-1-amine
CID 114653224
1-(4-chloro-1-methylpyrazol-5-yl)-N-propylpropan-1-amine
CID 114647778
N-[(4-chloro-1-propylpyrazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine
CID 114654894
N-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105184397
1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine
CID 105186139
N-[1,3-thiazol-2-yl(thiolan-3-yl)methyl]propan-1-amine
CID 107133293
1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
CID 106444901

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine (CID 105186032) is N-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine is CCCNC(c1c(Cl)cnn1C)C1CCSC1.
What is the InChIKey of N-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine?
The InChIKey is DSPYEPOHNAJECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3S/c1-3-5-14-11(9-4-6-17-8-9)12-10(13)7-15-16(12)2/h7,9,11,14H,3-6,8H2,1-2H3.
What are the key properties of N-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine?
N-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine has a molecular weight of 273.83 g/mol, XLogP of 2.87, 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)-(thiolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 105186032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).