4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline

C14H17ClIN3 — CID 107634866

IUPAC4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline
SMILESCCc1cc(CNc2ccc(Cl)cc2I)n(CC)n1
InChIInChI=1S/C14H17ClIN3/c1-3-11-8-12(19(4-2)18-11)9-17-14-6-5-10(15)7-13(14)16/h5-8,17H,3-4,9H2,1-2H3
InChIKeyYAEVAYRGTZHZFN-UHFFFAOYSA-N
MW389.67 g/mol
LogP4.34
Rot. Bonds5

About 4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline

4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline (PubChem CID 107634866) has the molecular formula C14H17ClIN3 and a molecular weight of 389.67 g/mol. Its IUPAC name is 4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline.

Molecular Properties

Compound Name4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline
PubChem CID107634866
Molecular FormulaC14H17ClIN3
Molecular Weight389.67 g/mol
Exact Mass389.02
IUPAC Name4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline
SMILESCCc1cc(CNc2ccc(Cl)cc2I)n(CC)n1
InChIInChI=1S/C14H17ClIN3/c1-3-11-8-12(19(4-2)18-11)9-17-14-6-5-10(15)7-13(14)16/h5-8,17H,3-4,9H2,1-2H3
InChIKeyYAEVAYRGTZHZFN-UHFFFAOYSA-N
XLogP4.34
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.67
LogP ≤ 54.34
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

5-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,4-difluoroaniline
CID 102853336
4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]-2,5-difluoroaniline
CID 107610899
2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline
CID 81281056
4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline
CID 107631454
N-butyl-4-chloro-2-iodoaniline
CID 107632190
N-benzyl-4-chloro-2-iodoaniline
CID 71507320
N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine
CID 114503610
N-[(1,3-diethylpyrazol-5-yl)methyl]-3-fluoro-5-methylaniline
CID 79055004
N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline
CID 107632508
(1S)-1-(2-chlorophenyl)-N-[(1,3-diethylpyrazol-5-yl)methyl]ethanamine
CID 81378307
4-chloro-N-decyl-2-iodoaniline
CID 107635321
2-[(1,3-diethylpyrazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852272

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline?
The IUPAC name of 4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline (CID 107634866) is 4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline.
What is the SMILES notation for 4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline?
The canonical SMILES for 4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline is CCc1cc(CNc2ccc(Cl)cc2I)n(CC)n1.
What is the InChIKey of 4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline?
The InChIKey is YAEVAYRGTZHZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClIN3/c1-3-11-8-12(19(4-2)18-11)9-17-14-6-5-10(15)7-13(14)16/h5-8,17H,3-4,9H2,1-2H3.
What are the key properties of 4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline?
4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline has a molecular weight of 389.67 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline is sourced from PubChem (CID 107634866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).