[3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine

C11H11ClIN3 — CID 102663301

IUPAC[3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine
SMILESNCc1ccc(Cn2cc(I)cn2)c(Cl)c1
InChIInChI=1S/C11H11ClIN3/c12-11-3-8(4-14)1-2-9(11)6-16-7-10(13)5-15-16/h1-3,5,7H,4,6,14H2
InChIKeyPAGOEKOFPFYIND-UHFFFAOYSA-N
MW347.59 g/mol
LogP2.65
Rot. Bonds3

About [3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine

[3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine (PubChem CID 102663301) has the molecular formula C11H11ClIN3 and a molecular weight of 347.59 g/mol. Its IUPAC name is [3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine
PubChem CID102663301
Molecular FormulaC11H11ClIN3
Molecular Weight347.59 g/mol
Exact Mass346.97
IUPAC Name[3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine
SMILESNCc1ccc(Cn2cc(I)cn2)c(Cl)c1
InChIInChI=1S/C11H11ClIN3/c12-11-3-8(4-14)1-2-9(11)6-16-7-10(13)5-15-16/h1-3,5,7H,4,6,14H2
InChIKeyPAGOEKOFPFYIND-UHFFFAOYSA-N
XLogP2.65
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.59
LogP ≤ 52.65
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

1-[[4-(aminomethyl)-2-chlorophenyl]methyl]pyrazole-4-carboxamide
CID 102663306
3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide
CID 102666438
[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]methanamine;hydrochloride
CID 146194722
4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile
CID 102669740
1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole
CID 118344311
2,6-dichloro-3-[(4-iodopyrazol-1-yl)methyl]pyridine
CID 106994202
4-iodo-1-[(4-methylphenyl)methyl]pyrazole
CID 15942918
[3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine
CID 102662746
[3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine
CID 102663627
1-[(3,4-difluorophenyl)methyl]-4-iodopyrazole
CID 78997583
[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]methanol
CID 62730183
[4-(benzimidazol-1-ylmethyl)-3-chlorophenyl]methanamine
CID 102663221

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine?
The IUPAC name of [3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine (CID 102663301) is [3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine?
The canonical SMILES for [3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine is NCc1ccc(Cn2cc(I)cn2)c(Cl)c1.
What is the InChIKey of [3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine?
The InChIKey is PAGOEKOFPFYIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClIN3/c12-11-3-8(4-14)1-2-9(11)6-16-7-10(13)5-15-16/h1-3,5,7H,4,6,14H2.
What are the key properties of [3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine?
[3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine has a molecular weight of 347.59 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine is sourced from PubChem (CID 102663301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).