N-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine

C13H16IN3 — CID 114083286

IUPACN-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn[nH]c1-c1ccc(I)cc1
InChIInChI=1S/C13H16IN3/c1-9(2)15-7-11-8-16-17-13(11)10-3-5-12(14)6-4-10/h3-6,8-9,15H,7H2,1-2H3,(H,16,17)
InChIKeyWHNDOTPVRAGVNA-UHFFFAOYSA-N
MW341.20 g/mol
LogP3.18
Rot. Bonds4

About N-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine

N-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 114083286) has the molecular formula C13H16IN3 and a molecular weight of 341.20 g/mol. Its IUPAC name is N-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
PubChem CID114083286
Molecular FormulaC13H16IN3
Molecular Weight341.20 g/mol
Exact Mass341.04
IUPAC NameN-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn[nH]c1-c1ccc(I)cc1
InChIInChI=1S/C13H16IN3/c1-9(2)15-7-11-8-16-17-13(11)10-3-5-12(14)6-4-10/h3-6,8-9,15H,7H2,1-2H3,(H,16,17)
InChIKeyWHNDOTPVRAGVNA-UHFFFAOYSA-N
XLogP3.18
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.18
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

N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79484672
N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79485569
N-[[5-(3-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79484999
2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 17461528
N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 106759036
(1R)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylethanamine
CID 25338981
1-(cyclohexen-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 131894979
N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]butan-2-amine
CID 43756378
(1S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 81395317
(1R)-1-pyridin-3-yl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81392078
1-pyridin-4-yl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43766878
N-[[5-(1-benzothiophen-2-yl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 114911343

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine (CID 114083286) is N-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn[nH]c1-c1ccc(I)cc1.
What is the InChIKey of N-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is WHNDOTPVRAGVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3/c1-9(2)15-7-11-8-16-17-13(11)10-3-5-12(14)6-4-10/h3-6,8-9,15H,7H2,1-2H3,(H,16,17).
What are the key properties of N-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine?
N-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 341.20 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 114083286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).