N-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine

C14H20ClN3S — CID 103405377

IUPACN-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnn(CC)c1)c1scc(C)c1Cl
InChIInChI=1S/C14H20ClN3S/c1-4-6-16-13(11-7-17-18(5-2)8-11)14-12(15)10(3)9-19-14/h7-9,13,16H,4-6H2,1-3H3
InChIKeyHIRCRFTWVWBFGB-UHFFFAOYSA-N
MW297.86 g/mol
LogP4.02
Rot. Bonds6

About N-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine

N-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 103405377) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is N-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID103405377
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC NameN-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnn(CC)c1)c1scc(C)c1Cl
InChIInChI=1S/C14H20ClN3S/c1-4-6-16-13(11-7-17-18(5-2)8-11)14-12(15)10(3)9-19-14/h7-9,13,16H,4-6H2,1-3H3
InChIKeyHIRCRFTWVWBFGB-UHFFFAOYSA-N
XLogP4.02
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethylpyrazol-4-yl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 115815713
[(3-chloro-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]hydrazine
CID 103408427
1-(3-chloro-4-methylthiophen-2-yl)-2-(1-ethylpyrazol-4-yl)ethanol
CID 103407860
N-[(3-chloro-4-methylthiophen-2-yl)-(4-ethoxyphenyl)methyl]propan-1-amine
CID 103400889
N-[(3-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 115807394
N-[(3-bromo-2-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 115816300
N-[(1-ethylpyrazol-4-yl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine
CID 115816052
N-[(1-ethylpyrazol-4-yl)-thieno[3,2-b]pyridin-6-ylmethyl]propan-1-amine
CID 81153035
N-[(3-chloro-4-iodophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 103214759
1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine
CID 103406873
N-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine
CID 103400867
N-[1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethyl]propan-1-amine
CID 103406671

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine (CID 103405377) is N-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine is CCCNC(c1cnn(CC)c1)c1scc(C)c1Cl.
What is the InChIKey of N-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is HIRCRFTWVWBFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-4-6-16-13(11-7-17-18(5-2)8-11)14-12(15)10(3)9-19-14/h7-9,13,16H,4-6H2,1-3H3.
What are the key properties of N-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine?
N-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 297.86 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 103405377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).