N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine

C13H17Cl2N3O — CID 106693110

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccoc1Cl)c1c(Cl)cnn1CC
InChIInChI=1S/C13H17Cl2N3O/c1-3-6-16-11(9-5-7-19-13(9)15)12-10(14)8-17-18(12)4-2/h5,7-8,11,16H,3-4,6H2,1-2H3
InChIKeyAGFIGBYKVODQJW-UHFFFAOYSA-N
MW302.20 g/mol
LogP3.89
Rot. Bonds6

About N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine

N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine (PubChem CID 106693110) has the molecular formula C13H17Cl2N3O and a molecular weight of 302.20 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine
PubChem CID106693110
Molecular FormulaC13H17Cl2N3O
Molecular Weight302.20 g/mol
Exact Mass301.07
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccoc1Cl)c1c(Cl)cnn1CC
InChIInChI=1S/C13H17Cl2N3O/c1-3-6-16-11(9-5-7-19-13(9)15)12-10(14)8-17-18(12)4-2/h5,7-8,11,16H,3-4,6H2,1-2H3
InChIKeyAGFIGBYKVODQJW-UHFFFAOYSA-N
XLogP3.89
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorofuran-3-yl)-(4-chloro-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 106693217
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 105040678
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 105040627
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine
CID 106858618
2-[4-chloro-5-[(2-chlorofuran-3-yl)-(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 106693083
N-[(2-chlorofuran-3-yl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methyl]ethanamine
CID 106693372
N-[(2-chlorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]propan-1-amine
CID 114649324
N-[(2-chlorofuran-3-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine
CID 106693238
1-(2-bromofuran-3-yl)-1-(4-chloro-1-ethylpyrazol-5-yl)-N-methylmethanamine
CID 106858624
N-[(4-chloro-1-ethylpyrazol-5-yl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105183147
N-[(4-chloro-1-propylpyrazol-5-yl)-(2-methylfuran-3-yl)methyl]ethanamine
CID 114660712
N-[(4-chloro-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methyl]ethanamine
CID 105040874

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine (CID 106693110) is N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine is CCCNC(c1ccoc1Cl)c1c(Cl)cnn1CC.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine?
The InChIKey is AGFIGBYKVODQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O/c1-3-6-16-11(9-5-7-19-13(9)15)12-10(14)8-17-18(12)4-2/h5,7-8,11,16H,3-4,6H2,1-2H3.
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine?
N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine has a molecular weight of 302.20 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-5-yl)-(2-chlorofuran-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 106693110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).