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

C12H14IN3 — CID 43716345

IUPAC3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1ccc(NCc2cn[nH]c2C)cc1I
InChIInChI=1S/C12H14IN3/c1-8-3-4-11(5-12(8)13)14-6-10-7-15-16-9(10)2/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyDEPMKKNUYPUNDP-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.24
Rot. Bonds3

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

3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 43716345) has the molecular formula C12H14IN3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID43716345
Molecular FormulaC12H14IN3
Molecular Weight327.17 g/mol
Exact Mass327.02
IUPAC Name3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1ccc(NCc2cn[nH]c2C)cc1I
InChIInChI=1S/C12H14IN3/c1-8-3-4-11(5-12(8)13)14-6-10-7-15-16-9(10)2/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyDEPMKKNUYPUNDP-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
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

4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788411
3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43784979
3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 115909467
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 54896383
3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663743
3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 63998059
4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 79768914
2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine
CID 66093758
2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
CID 43686981
3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 54864056
N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyridin-3-amine
CID 43663437
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-propan-2-yloxyaniline
CID 43663707

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline (CID 43716345) is 3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline is Cc1ccc(NCc2cn[nH]c2C)cc1I.
What is the InChIKey of 3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is DEPMKKNUYPUNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3/c1-8-3-4-11(5-12(8)13)14-6-10-7-15-16-9(10)2/h3-5,7,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 327.17 g/mol, XLogP of 3.24, 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-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 43716345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).