1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine

C14H18IN3 — CID 114282803

IUPAC1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine
SMILESCc1c(C(C)NCc2cccc(I)c2)cnn1C
InChIInChI=1S/C14H18IN3/c1-10(14-9-17-18(3)11(14)2)16-8-12-5-4-6-13(15)7-12/h4-7,9-10,16H,8H2,1-3H3
InChIKeyWZVSMQQPWCHROV-UHFFFAOYSA-N
MW355.22 g/mol
LogP3.18
Rot. Bonds4

About 1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine

1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine (PubChem CID 114282803) has the molecular formula C14H18IN3 and a molecular weight of 355.22 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine
PubChem CID114282803
Molecular FormulaC14H18IN3
Molecular Weight355.22 g/mol
Exact Mass355.05
IUPAC Name1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine
SMILESCc1c(C(C)NCc2cccc(I)c2)cnn1C
InChIInChI=1S/C14H18IN3/c1-10(14-9-17-18(3)11(14)2)16-8-12-5-4-6-13(15)7-12/h4-7,9-10,16H,8H2,1-3H3
InChIKeyWZVSMQQPWCHROV-UHFFFAOYSA-N
XLogP3.18
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 53.18
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

3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile
CID 43435446
N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine
CID 81146308
2-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]phenol
CID 19627463
4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid
CID 65347777
1-(1,5-dimethylpyrazol-4-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 19626634
N-[(2-cyclopropylphenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine
CID 79889125
4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]-2,6-dimethoxyphenol
CID 19625137
1-(1,5-dimethylpyrazol-4-yl)-N-[(5-methyl-2-pyridinyl)methyl]ethanamine
CID 80708616
2-[4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]ethanol
CID 110010225
N-[(2,5-difluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine
CID 19624853
1-(1,5-dimethylpyrazol-4-yl)-N-[[6-(4-fluorophenyl)-2-pyridinyl]methyl]ethanamine
CID 166289890
1-(1,5-dimethylpyrazol-4-yl)-N-(1H-pyrazol-5-ylmethyl)ethanamine
CID 19625587

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine?
The IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine (CID 114282803) is 1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine?
The canonical SMILES for 1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine is Cc1c(C(C)NCc2cccc(I)c2)cnn1C.
What is the InChIKey of 1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine?
The InChIKey is WZVSMQQPWCHROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3/c1-10(14-9-17-18(3)11(14)2)16-8-12-5-4-6-13(15)7-12/h4-7,9-10,16H,8H2,1-3H3.
What are the key properties of 1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine?
1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine has a molecular weight of 355.22 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine is sourced from PubChem (CID 114282803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).