N-[3-(4-bromopyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide

C11H13BrIN5O — CID 4768427

IUPACN-[3-(4-bromopyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)NCCCn2cc(Br)cn2)n1
InChIInChI=1S/C11H13BrIN5O/c1-17-7-9(13)10(16-17)11(19)14-3-2-4-18-6-8(12)5-15-18/h5-7H,2-4H2,1H3,(H,14,19)
InChIKeyIXUAYPWRCFQIIV-UHFFFAOYSA-N
MW438.07 g/mol
LogP1.80
Rot. Bonds5

About N-[3-(4-bromopyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide

N-[3-(4-bromopyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide (PubChem CID 4768427) has the molecular formula C11H13BrIN5O and a molecular weight of 438.07 g/mol. Its IUPAC name is N-[3-(4-bromopyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromopyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide
PubChem CID4768427
Molecular FormulaC11H13BrIN5O
Molecular Weight438.07 g/mol
Exact Mass436.93
IUPAC NameN-[3-(4-bromopyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)NCCCn2cc(Br)cn2)n1
InChIInChI=1S/C11H13BrIN5O/c1-17-7-9(13)10(16-17)11(19)14-3-2-4-18-6-8(12)5-15-18/h5-7H,2-4H2,1H3,(H,14,19)
InChIKeyIXUAYPWRCFQIIV-UHFFFAOYSA-N
XLogP1.80
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.07
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide (CID 4768427) is N-[3-(4-bromopyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(4-bromopyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-(4-bromopyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide is Cn1cc(I)c(C(=O)NCCCn2cc(Br)cn2)n1.
What is the InChIKey of N-[3-(4-bromopyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide?
The InChIKey is IXUAYPWRCFQIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrIN5O/c1-17-7-9(13)10(16-17)11(19)14-3-2-4-18-6-8(12)5-15-18/h5-7H,2-4H2,1H3,(H,14,19).
What are the key properties of N-[3-(4-bromopyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide?
N-[3-(4-bromopyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide has a molecular weight of 438.07 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromopyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 4768427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).