N-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine

C12H16ClN3S — CID 102804284

IUPACN-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)s1)c1cn(C)nc1C
InChIInChI=1S/C12H16ClN3S/c1-4-14-12(10-5-6-11(13)17-10)9-7-16(3)15-8(9)2/h5-7,12,14H,4H2,1-3H3
InChIKeyDEXMQCIVMWGQTA-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.14
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine

N-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine (PubChem CID 102804284) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
PubChem CID102804284
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC NameN-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)s1)c1cn(C)nc1C
InChIInChI=1S/C12H16ClN3S/c1-4-14-12(10-5-6-11(13)17-10)9-7-16(3)15-8(9)2/h5-7,12,14H,4H2,1-3H3
InChIKeyDEXMQCIVMWGQTA-UHFFFAOYSA-N
XLogP3.14
TPSA29.85 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 ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)-thiophen-2-ylmethyl]ethanamine
CID 102803050
N-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 115483998
N-[(1,3-dimethylpyrazol-4-yl)-naphthalen-1-ylmethyl]ethanamine
CID 102803470
N-[(5-chlorothiophen-2-yl)-(3-ethyl-6-methylpyridazin-4-yl)methyl]ethanamine
CID 105173432
N-[(2-bromo-5-methylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 81110691
N-[(1,3-dimethylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 102804517
N-[(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 43492027
N-[(2-bromofuran-3-yl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 106851640
N-[(1,3-dimethylpyrazol-4-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 102803589
N-[(1,3-dimethylpyrazol-4-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine
CID 102803704
N-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine
CID 102803011
N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]ethanamine
CID 43491982

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine (CID 102804284) is N-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine is CCNC(c1ccc(Cl)s1)c1cn(C)nc1C.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is DEXMQCIVMWGQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-4-14-12(10-5-6-11(13)17-10)9-7-16(3)15-8(9)2/h5-7,12,14H,4H2,1-3H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
N-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 269.80 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 102804284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).