1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-thiophen-3-ylpropan-2-amine

C12H16ClN3S — CID 105158832

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-thiophen-3-ylpropan-2-amine
SMILESCc1nn(C)c(CC(N)Cc2ccsc2)c1Cl
InChIInChI=1S/C12H16ClN3S/c1-8-12(13)11(16(2)15-8)6-10(14)5-9-3-4-17-7-9/h3-4,7,10H,5-6,14H2,1-2H3
InChIKeySHHLVRBSJUUMJO-UHFFFAOYSA-N
MW269.80 g/mol
LogP2.56
Rot. Bonds4

About 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-thiophen-3-ylpropan-2-amine

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-thiophen-3-ylpropan-2-amine (PubChem CID 105158832) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-thiophen-3-ylpropan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-thiophen-3-ylpropan-2-amine
PubChem CID105158832
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-thiophen-3-ylpropan-2-amine
SMILESCc1nn(C)c(CC(N)Cc2ccsc2)c1Cl
InChIInChI=1S/C12H16ClN3S/c1-8-12(13)11(16(2)15-8)6-10(14)5-9-3-4-17-7-9/h3-4,7,10H,5-6,14H2,1-2H3
InChIKeySHHLVRBSJUUMJO-UHFFFAOYSA-N
XLogP2.56
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine
CID 105158909
1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine
CID 104996704
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methoxy-4-methylpentan-2-amine
CID 103027416
1-(1-propan-2-ylpyrazol-3-yl)-3-thiophen-3-ylpropan-2-amine
CID 105154877
1-(2-chloro-4-methylphenyl)-3-thiophen-3-ylpropan-2-amine
CID 106867617
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-ethylthiophen-2-yl)ethanamine
CID 104996806
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-methoxyethoxy)propan-2-amine
CID 114032875
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-methyl-3-pyridinyl)ethanamine
CID 114877832
N-methyl-2-thiophen-3-yl-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105137555
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616317
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 104996691
5-(2-chloroethyl)-1,3-dimethyl-6-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-d]pyrazole
CID 79276832

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-thiophen-3-ylpropan-2-amine?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-thiophen-3-ylpropan-2-amine (CID 105158832) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-thiophen-3-ylpropan-2-amine.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-thiophen-3-ylpropan-2-amine?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-thiophen-3-ylpropan-2-amine is Cc1nn(C)c(CC(N)Cc2ccsc2)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-thiophen-3-ylpropan-2-amine?
The InChIKey is SHHLVRBSJUUMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-8-12(13)11(16(2)15-8)6-10(14)5-9-3-4-17-7-9/h3-4,7,10H,5-6,14H2,1-2H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-thiophen-3-ylpropan-2-amine?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-thiophen-3-ylpropan-2-amine has a molecular weight of 269.80 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-thiophen-3-ylpropan-2-amine is sourced from PubChem (CID 105158832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).