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

C13H15ClIN3 — CID 105040827

IUPAC1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-iodophenyl)-N-methylmethanamine
SMILESCCn1ncc(Cl)c1C(NC)c1cccc(I)c1
InChIInChI=1S/C13H15ClIN3/c1-3-18-13(11(14)8-17-18)12(16-2)9-5-4-6-10(15)7-9/h4-8,12,16H,3H2,1-2H3
InChIKeyKIWAJRDCBZFFNW-UHFFFAOYSA-N
MW375.64 g/mol
LogP3.47
Rot. Bonds4

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

1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-iodophenyl)-N-methylmethanamine (PubChem CID 105040827) has the molecular formula C13H15ClIN3 and a molecular weight of 375.64 g/mol. Its IUPAC name is 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-iodophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-iodophenyl)-N-methylmethanamine
PubChem CID105040827
Molecular FormulaC13H15ClIN3
Molecular Weight375.64 g/mol
Exact Mass375.00
IUPAC Name1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-iodophenyl)-N-methylmethanamine
SMILESCCn1ncc(Cl)c1C(NC)c1cccc(I)c1
InChIInChI=1S/C13H15ClIN3/c1-3-18-13(11(14)8-17-18)12(16-2)9-5-4-6-10(15)7-9/h4-8,12,16H,3H2,1-2H3
InChIKeyKIWAJRDCBZFFNW-UHFFFAOYSA-N
XLogP3.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.64
LogP ≤ 53.47
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

(4-chloro-1-ethylpyrazol-5-yl)-(3-iodophenyl)methanol
CID 115834841
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 114646347
1-(3-ethyltriazol-4-yl)-1-(3-iodophenyl)-N-methylmethanamine
CID 114213558
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3,5-dimethoxyphenyl)-N-methylmethanamine
CID 105040778
1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 103216306
[(4-chloro-1-ethylpyrazol-5-yl)-phenylmethyl]hydrazine
CID 105199252
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(furan-2-yl)-N-methylmethanamine
CID 114649702
1-(3-bromo-2-chlorophenyl)-1-(4-chloro-1-ethylpyrazol-5-yl)-N-methylmethanamine
CID 105040798
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-bromophenyl)-N-methylmethanamine
CID 114647377
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylmethanamine
CID 114659130
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 105040481
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-ethyl-2-pyridinyl)-N-methylmethanamine
CID 114660043

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-iodophenyl)-N-methylmethanamine?
The IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-iodophenyl)-N-methylmethanamine (CID 105040827) is 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-iodophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-iodophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-iodophenyl)-N-methylmethanamine is CCn1ncc(Cl)c1C(NC)c1cccc(I)c1.
What is the InChIKey of 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-iodophenyl)-N-methylmethanamine?
The InChIKey is KIWAJRDCBZFFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClIN3/c1-3-18-13(11(14)8-17-18)12(16-2)9-5-4-6-10(15)7-9/h4-8,12,16H,3H2,1-2H3.
What are the key properties of 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-iodophenyl)-N-methylmethanamine?
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-iodophenyl)-N-methylmethanamine has a molecular weight of 375.64 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-iodophenyl)-N-methylmethanamine is sourced from PubChem (CID 105040827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).