2-[4-[5-iodo-6-(1H-pyrrol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylethanamine

C16H18IN5 — CID 90035334

IUPAC2-[4-[5-iodo-6-(1H-pyrrol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1cc(-c2cnc(-c3ccc[nH]3)c(I)c2)cn1
InChIInChI=1S/C16H18IN5/c1-21(2)6-7-22-11-13(10-20-22)12-8-14(17)16(19-9-12)15-4-3-5-18-15/h3-5,8-11,18H,6-7H2,1-2H3
InChIKeyUDLPAYHZVOJMFQ-UHFFFAOYSA-N
MW407.26 g/mol
LogP3.11
Rot. Bonds5

About 2-[4-[5-iodo-6-(1H-pyrrol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylethanamine

2-[4-[5-iodo-6-(1H-pyrrol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 90035334) has the molecular formula C16H18IN5 and a molecular weight of 407.26 g/mol. Its IUPAC name is 2-[4-[5-iodo-6-(1H-pyrrol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[5-iodo-6-(1H-pyrrol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID90035334
Molecular FormulaC16H18IN5
Molecular Weight407.26 g/mol
Exact Mass407.06
IUPAC Name2-[4-[5-iodo-6-(1H-pyrrol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1cc(-c2cnc(-c3ccc[nH]3)c(I)c2)cn1
InChIInChI=1S/C16H18IN5/c1-21(2)6-7-22-11-13(10-20-22)12-8-14(17)16(19-9-12)15-4-3-5-18-15/h3-5,8-11,18H,6-7H2,1-2H3
InChIKeyUDLPAYHZVOJMFQ-UHFFFAOYSA-N
XLogP3.11
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-(4-phenylpyrazol-1-yl)ethanamine
CID 62769889
[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 144568328
N,N-dimethyl-2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethanamine
CID 167367037
2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 67402388
4-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-ethyl-N-methylpyrimidin-2-amine
CID 58425504
2-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]ethanol
CID 141297630
N,N-dimethyl-2-(4-propan-2-ylpyrazol-1-yl)ethanamine
CID 59186257
N,N-dimethyl-2-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethanamine
CID 59320446
2-[methyl-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]ethanol
CID 116977677
2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylcarbamic acid
CID 146662197
2-[4-[amino(methyl)amino]pyrazol-1-yl]-N,N-dimethylethanamine
CID 134518076
2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 159302809

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-iodo-6-(1H-pyrrol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[5-iodo-6-(1H-pyrrol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylethanamine (CID 90035334) is 2-[4-[5-iodo-6-(1H-pyrrol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[5-iodo-6-(1H-pyrrol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[5-iodo-6-(1H-pyrrol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1cc(-c2cnc(-c3ccc[nH]3)c(I)c2)cn1.
What is the InChIKey of 2-[4-[5-iodo-6-(1H-pyrrol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is UDLPAYHZVOJMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN5/c1-21(2)6-7-22-11-13(10-20-22)12-8-14(17)16(19-9-12)15-4-3-5-18-15/h3-5,8-11,18H,6-7H2,1-2H3.
What are the key properties of 2-[4-[5-iodo-6-(1H-pyrrol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-[5-iodo-6-(1H-pyrrol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 407.26 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-iodo-6-(1H-pyrrol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 90035334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).