N-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline

C17H16IN3 — CID 43503117

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline
SMILESIc1ccc(NCc2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C17H16IN3/c18-16-6-8-17(9-7-16)19-10-15-11-20-21(13-15)12-14-4-2-1-3-5-14/h1-9,11,13,19H,10,12H2
InChIKeyVSTFPPOIHYFFSD-UHFFFAOYSA-N
MW389.24 g/mol
LogP4.15
Rot. Bonds5

About N-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline

N-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline (PubChem CID 43503117) has the molecular formula C17H16IN3 and a molecular weight of 389.24 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline
PubChem CID43503117
Molecular FormulaC17H16IN3
Molecular Weight389.24 g/mol
Exact Mass389.04
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline
SMILESIc1ccc(NCc2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C17H16IN3/c18-16-6-8-17(9-7-16)19-10-15-11-20-21(13-15)12-14-4-2-1-3-5-14/h1-9,11,13,19H,10,12H2
InChIKeyVSTFPPOIHYFFSD-UHFFFAOYSA-N
XLogP4.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 54.15
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-[(1-benzylpyrazol-4-yl)methyl]aniline
CID 43503098
N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline
CID 43503102
N-[(1-benzylpyrazol-4-yl)methyl]-6-methoxypyridin-3-amine
CID 78879011
(1-benzylpyrazol-4-yl)methylhydrazine
CID 130820345
N-[(1-benzylpyrazol-4-yl)methyl]-6-tert-butylsulfonylpyridin-3-amine
CID 133374077
2-(azepan-1-yl)-N-[4-[(1-benzylpyrazol-4-yl)methylamino]phenyl]acetamide
CID 112839507
N-[(1-benzylpyrazol-4-yl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline
CID 97236747
2-[(1-benzylpyrazol-4-yl)methyl]-1,1-dimethylhydrazine
CID 83005209
N-[(1-benzylpyrazol-4-yl)methyl]-1-methylcyclopropan-1-amine
CID 115635172
1-benzyl-N-[(4-fluorophenyl)methyl]pyrazol-4-amine
CID 60930766
N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 60888359
2-[(1-benzylpyrazol-4-yl)methylamino]ethanol;hydrochloride
CID 54592708

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline (CID 43503117) is N-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline is Ic1ccc(NCc2cnn(Cc3ccccc3)c2)cc1.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline?
The InChIKey is VSTFPPOIHYFFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3/c18-16-6-8-17(9-7-16)19-10-15-11-20-21(13-15)12-14-4-2-1-3-5-14/h1-9,11,13,19H,10,12H2.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline?
N-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline has a molecular weight of 389.24 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline is sourced from PubChem (CID 43503117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).