1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine

C14H16Cl2IN3 — CID 103216306

IUPAC1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine
SMILESCCCn1ncc(Cl)c1C(NC)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H16Cl2IN3/c1-3-6-20-14(11(16)8-19-20)13(18-2)9-4-5-12(17)10(15)7-9/h4-5,7-8,13,18H,3,6H2,1-2H3
InChIKeyIXFZTDCMTZSMBE-UHFFFAOYSA-N
MW424.11 g/mol
LogP4.51
Rot. Bonds5

About 1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine

1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine (PubChem CID 103216306) has the molecular formula C14H16Cl2IN3 and a molecular weight of 424.11 g/mol. Its IUPAC name is 1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine
PubChem CID103216306
Molecular FormulaC14H16Cl2IN3
Molecular Weight424.11 g/mol
Exact Mass422.98
IUPAC Name1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine
SMILESCCCn1ncc(Cl)c1C(NC)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H16Cl2IN3/c1-3-6-20-14(11(16)8-19-20)13(18-2)9-4-5-12(17)10(15)7-9/h4-5,7-8,13,18H,3,6H2,1-2H3
InChIKeyIXFZTDCMTZSMBE-UHFFFAOYSA-N
XLogP4.51
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.11
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethoxyphenyl)-N-methylmethanamine
CID 105042630
1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine
CID 106848796
1-(4-chloro-1-propylpyrazol-5-yl)-1-(3-methoxy-4-methylphenyl)-N-methylmethanamine
CID 105042594
1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
CID 103215300
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-iodophenyl)-N-methylmethanamine
CID 105040827
1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine
CID 105042480
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 114646347
N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 103216251
[(4-chloro-1-propylpyrazol-5-yl)-(4-propan-2-ylphenyl)methyl]hydrazine
CID 105194048
1-(4-chloro-1-propylpyrazol-5-yl)-1-(furan-2-yl)-N-methylmethanamine
CID 114649703
1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-1-(1,3-thiazol-5-yl)methanamine
CID 114658603
1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-1-(2-methyl-3-pyridinyl)methanamine
CID 105184016

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine?
The IUPAC name of 1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine (CID 103216306) is 1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine?
The canonical SMILES for 1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine is CCCn1ncc(Cl)c1C(NC)c1ccc(I)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine?
The InChIKey is IXFZTDCMTZSMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2IN3/c1-3-6-20-14(11(16)8-19-20)13(18-2)9-4-5-12(17)10(15)7-9/h4-5,7-8,13,18H,3,6H2,1-2H3.
What are the key properties of 1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine?
1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine has a molecular weight of 424.11 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine is sourced from PubChem (CID 103216306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).