2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline

C12H13ClIN3 — CID 113365415

IUPAC2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline
SMILESCCn1cc(CNc2cc(I)ccc2Cl)cn1
InChIInChI=1S/C12H13ClIN3/c1-2-17-8-9(7-16-17)6-15-12-5-10(14)3-4-11(12)13/h3-5,7-8,15H,2,6H2,1H3
InChIKeyZEHCNOHQGWNMMB-UHFFFAOYSA-N
MW361.61 g/mol
LogP3.77
Rot. Bonds4

About 2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline

2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline (PubChem CID 113365415) has the molecular formula C12H13ClIN3 and a molecular weight of 361.61 g/mol. Its IUPAC name is 2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline.

Molecular Properties

Compound Name2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline
PubChem CID113365415
Molecular FormulaC12H13ClIN3
Molecular Weight361.61 g/mol
Exact Mass360.98
IUPAC Name2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline
SMILESCCn1cc(CNc2cc(I)ccc2Cl)cn1
InChIInChI=1S/C12H13ClIN3/c1-2-17-8-9(7-16-17)6-15-12-5-10(14)3-4-11(12)13/h3-5,7-8,15H,2,6H2,1H3
InChIKeyZEHCNOHQGWNMMB-UHFFFAOYSA-N
XLogP3.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.61
LogP ≤ 53.77
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

3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile
CID 107807317
5-chloro-N-[(1-ethylpyrazol-4-yl)methyl]quinolin-8-amine
CID 116783996
2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571413
2,5-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600263
2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline
CID 114258452
6-chloro-N-[(1-ethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 102808181
3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 103818230
6-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 113431279
6-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-methylpyridin-3-amine
CID 103934431
2,5-diethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62128291
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62125641
N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline
CID 114258545

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline?
The IUPAC name of 2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline (CID 113365415) is 2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline.
What is the SMILES notation for 2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline?
The canonical SMILES for 2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline is CCn1cc(CNc2cc(I)ccc2Cl)cn1.
What is the InChIKey of 2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline?
The InChIKey is ZEHCNOHQGWNMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClIN3/c1-2-17-8-9(7-16-17)6-15-12-5-10(14)3-4-11(12)13/h3-5,7-8,15H,2,6H2,1H3.
What are the key properties of 2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline?
2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline has a molecular weight of 361.61 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline is sourced from PubChem (CID 113365415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).