2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine

C11H13IN4 — CID 66093758

IUPAC2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine
SMILESCc1[nH]ncc1CNc1ccc(N)cc1I
InChIInChI=1S/C11H13IN4/c1-7-8(6-15-16-7)5-14-11-3-2-9(13)4-10(11)12/h2-4,6,14H,5,13H2,1H3,(H,15,16)
InChIKeyQLWVFJUFYKIQAW-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.52
Rot. Bonds3

About 2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine

2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine (PubChem CID 66093758) has the molecular formula C11H13IN4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine
PubChem CID66093758
Molecular FormulaC11H13IN4
Molecular Weight328.16 g/mol
Exact Mass328.02
IUPAC Name2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine
SMILESCc1[nH]ncc1CNc1ccc(N)cc1I
InChIInChI=1S/C11H13IN4/c1-7-8(6-15-16-7)5-14-11-3-2-9(13)4-10(11)12/h2-4,6,14H,5,13H2,1H3,(H,15,16)
InChIKeyQLWVFJUFYKIQAW-UHFFFAOYSA-N
XLogP2.52
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 79768914
3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43716345
3-amino-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide
CID 54982423
2-methyl-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine
CID 62041099
4-ethoxy-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 54865353
5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
CID 82708500
2-fluoro-5-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663705
6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 54982377
2,3-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663563
1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine
CID 66094964
2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine
CID 63734281
1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine
CID 106369876

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine (CID 66093758) is 2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine is Cc1[nH]ncc1CNc1ccc(N)cc1I.
What is the InChIKey of 2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine?
The InChIKey is QLWVFJUFYKIQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN4/c1-7-8(6-15-16-7)5-14-11-3-2-9(13)4-10(11)12/h2-4,6,14H,5,13H2,1H3,(H,15,16).
What are the key properties of 2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine?
2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine has a molecular weight of 328.16 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 66093758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).