3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

C12H14IN3 — CID 60972545

IUPAC3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCc1ccc(NC(C)c2ccn[nH]2)cc1I
InChIInChI=1S/C12H14IN3/c1-8-3-4-10(7-11(8)13)15-9(2)12-5-6-14-16-12/h3-7,9,15H,1-2H3,(H,14,16)
InChIKeyDMMXDRVONCBYKW-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.50
Rot. Bonds3

About 3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (PubChem CID 60972545) has the molecular formula C12H14IN3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
PubChem CID60972545
Molecular FormulaC12H14IN3
Molecular Weight327.17 g/mol
Exact Mass327.02
IUPAC Name3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCc1ccc(NC(C)c2ccn[nH]2)cc1I
InChIInChI=1S/C12H14IN3/c1-8-3-4-10(7-11(8)13)15-9(2)12-5-6-14-16-12/h3-7,9,15H,1-2H3,(H,14,16)
InChIKeyDMMXDRVONCBYKW-UHFFFAOYSA-N
XLogP3.50
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 54881496
2,5-dimethyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60973136
3-fluoro-5-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 79055182
4-methylsulfanyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60971775
5-chloro-2-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60971531
N-[1-(1H-pyrazol-5-yl)ethyl]quinolin-6-amine
CID 55097402
N-[1-(1H-pyrazol-5-yl)ethyl]pyrimidin-5-amine
CID 107587588
4-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile
CID 60972524
N-[4-[1-(1H-pyrazol-5-yl)ethylamino]phenyl]ethanesulfonamide
CID 60972556
N-[1-(1H-pyrazol-5-yl)ethyl]dibenzofuran-2-amine
CID 60972775
5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol
CID 107705679
3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 115917182

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The IUPAC name of 3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (CID 60972545) is 3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.
What is the SMILES notation for 3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The canonical SMILES for 3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is Cc1ccc(NC(C)c2ccn[nH]2)cc1I.
What is the InChIKey of 3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The InChIKey is DMMXDRVONCBYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3/c1-8-3-4-10(7-11(8)13)15-9(2)12-5-6-14-16-12/h3-7,9,15H,1-2H3,(H,14,16).
What are the key properties of 3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline has a molecular weight of 327.17 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is sourced from PubChem (CID 60972545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).