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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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).