N-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine

C14H19Cl2N3S — CID 107968268

IUPACN-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)sc1Cl)c1ccnn1CCC
InChIInChI=1S/C14H19Cl2N3S/c1-3-6-17-13(10-9-12(15)20-14(10)16)11-5-7-18-19(11)8-4-2/h5,7,9,13,17H,3-4,6,8H2,1-2H3
InChIKeyXKMXHJCZWWSYJL-UHFFFAOYSA-N
MW332.30 g/mol
LogP4.75
Rot. Bonds7

About N-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine

N-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 107968268) has the molecular formula C14H19Cl2N3S and a molecular weight of 332.30 g/mol. Its IUPAC name is N-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID107968268
Molecular FormulaC14H19Cl2N3S
Molecular Weight332.30 g/mol
Exact Mass331.07
IUPAC NameN-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)sc1Cl)c1ccnn1CCC
InChIInChI=1S/C14H19Cl2N3S/c1-3-6-17-13(10-9-12(15)20-14(10)16)11-5-7-18-19(11)8-4-2/h5,7,9,13,17H,3-4,6,8H2,1-2H3
InChIKeyXKMXHJCZWWSYJL-UHFFFAOYSA-N
XLogP4.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methanamine
CID 107968266
N-[(2,5-dichlorothiophen-3-yl)-pyridin-4-ylmethyl]propan-1-amine
CID 43497750
N-[(5-fluoro-2-methylphenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 63976817
N-[(1,3-dimethylpyrazol-4-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 102803708
N-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 115857698
N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 107969129
N-[(2,5-dimethylpyrazol-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 105148161
N-[(3-bromo-2-methylphenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 115857441
N-[(3-bromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 115857450
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 43497740
N-[(3,5-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 43497805
N-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine
CID 64713123

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine (CID 107968268) is N-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1cc(Cl)sc1Cl)c1ccnn1CCC.
What is the InChIKey of N-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is XKMXHJCZWWSYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3S/c1-3-6-17-13(10-9-12(15)20-14(10)16)11-5-7-18-19(11)8-4-2/h5,7,9,13,17H,3-4,6,8H2,1-2H3.
What are the key properties of N-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine?
N-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 332.30 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichlorothiophen-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107968268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).