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

3-phenyl-1H-pyrazole
CID 17155
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-pyrazol-5-yl)aniline
CID 22493258
3-(1H-Pyrazol-3-yl)aniline
CID 2735398
4-(1H-pyrazol-1-ylmethyl)aniline
CID 2764412
4-(1H-pyrazol-4-yl)aniline
CID 13977013
1-(3-phenyl-1H-pyrazol-4-yl)piperazine
CID 59511191
1-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]piperazine
CID 117209857
1-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]piperazine
CID 117209911
1-[5-(4-methylphenyl)-1H-pyrazol-4-yl]piperazine
CID 117209962
1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]piperazine
CID 117209964
1-(5-phenyl-1H-pyrazol-4-yl)-1,4-diazepane
CID 142601325
1-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-diazepane
CID 142601335

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).