2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine

C13H18ClN3S — CID 62566958

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESCc1nn(C(C)CNCc2cccs2)c(C)c1Cl
InChIInChI=1S/C13H18ClN3S/c1-9(7-15-8-12-5-4-6-18-12)17-11(3)13(14)10(2)16-17/h4-6,9,15H,7-8H2,1-3H3
InChIKeyPYIBGJDTJVWLAU-UHFFFAOYSA-N
MW283.83 g/mol
LogP3.57
Rot. Bonds5

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine (PubChem CID 62566958) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
PubChem CID62566958
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESCc1nn(C(C)CNCc2cccs2)c(C)c1Cl
InChIInChI=1S/C13H18ClN3S/c1-9(7-15-8-12-5-4-6-18-12)17-11(3)13(14)10(2)16-17/h4-6,9,15H,7-8H2,1-3H3
InChIKeyPYIBGJDTJVWLAU-UHFFFAOYSA-N
XLogP3.57
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-propan-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 55089239
2-(5,6-dimethylbenzimidazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 62562633
2-(4-propan-2-ylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 103503524
2-(3,4-dimethylpyrrolidin-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 79184426
2-(4-methyl-1,4-diazepan-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 62558327
1-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 61150337
(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]butanamide
CID 51597889
2-N-methyl-2-N-propan-2-yl-1-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 62558151
2-(1,3-thiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 104588791
3-methyl-2-[(thiophen-2-ylmethylamino)methyl]butan-1-ol
CID 115252017
2-propan-2-ylsulfonyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 106513122
3-methyl-1-N-(thiophen-2-ylmethyl)pentane-1,2-diamine
CID 61150339

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine (CID 62566958) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine is Cc1nn(C(C)CNCc2cccs2)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The InChIKey is PYIBGJDTJVWLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-9(7-15-8-12-5-4-6-18-12)17-11(3)13(14)10(2)16-17/h4-6,9,15H,7-8H2,1-3H3.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine has a molecular weight of 283.83 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 62566958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).