4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline

C16H13ClIN3 — CID 107631770

IUPAC4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline
SMILESClc1ccc(NCc2cnn(-c3ccccc3)c2)c(I)c1
InChIInChI=1S/C16H13ClIN3/c17-13-6-7-16(15(18)8-13)19-9-12-10-20-21(11-12)14-4-2-1-3-5-14/h1-8,10-11,19H,9H2
InChIKeyWOGAXNGHMSEBEN-UHFFFAOYSA-N
MW409.66 g/mol
LogP4.74
Rot. Bonds4

About 4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline

4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline (PubChem CID 107631770) has the molecular formula C16H13ClIN3 and a molecular weight of 409.66 g/mol. Its IUPAC name is 4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline
PubChem CID107631770
Molecular FormulaC16H13ClIN3
Molecular Weight409.66 g/mol
Exact Mass408.98
IUPAC Name4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline
SMILESClc1ccc(NCc2cnn(-c3ccccc3)c2)c(I)c1
InChIInChI=1S/C16H13ClIN3/c17-13-6-7-16(15(18)8-13)19-9-12-10-20-21(11-12)14-4-2-1-3-5-14/h1-8,10-11,19H,9H2
InChIKeyWOGAXNGHMSEBEN-UHFFFAOYSA-N
XLogP4.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.66
LogP ≤ 54.74
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

N-benzyl-4-chloro-2-iodoaniline
CID 71507320
4-bromo-3-chloro-N-[(1-phenylpyrazol-4-yl)methyl]aniline
CID 107619206
2-ethoxy-N-[(1-phenylpyrazol-4-yl)methyl]aniline
CID 43823571
4-chloro-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 37262748
5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile
CID 30038346
N-[(1-phenylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 103746202
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111131664
4-[(4-chlorophenoxy)methyl]-1-phenylpyrazole
CID 60710740
(E)-2-(4-chlorophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]ethenesulfonamide
CID 31841750
methyl 2-[5-chloro-6-oxo-4-[(1-phenylpyrazol-4-yl)methylamino]pyridazin-1-yl]benzoate
CID 36597870
N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 43824580
3-(2,5-dichlorophenoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 47065544

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline (CID 107631770) is 4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline is Clc1ccc(NCc2cnn(-c3ccccc3)c2)c(I)c1.
What is the InChIKey of 4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline?
The InChIKey is WOGAXNGHMSEBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClIN3/c17-13-6-7-16(15(18)8-13)19-9-12-10-20-21(11-12)14-4-2-1-3-5-14/h1-8,10-11,19H,9H2.
What are the key properties of 4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline?
4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline has a molecular weight of 409.66 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 107631770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).