N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromopyrazolidine-3-carboxamide

C15H18BrN5O — CID 85498726

IUPACN-(2-benzyl-5-methylpyrazol-3-yl)-4-bromopyrazolidine-3-carboxamide
SMILESCc1cc(NC(=O)C2NNCC2Br)n(Cc2ccccc2)n1
InChIInChI=1S/C15H18BrN5O/c1-10-7-13(18-15(22)14-12(16)8-17-19-14)21(20-10)9-11-5-3-2-4-6-11/h2-7,12,14,17,19H,8-9H2,1H3,(H,18,22)
InChIKeyWPLUQXZHVGBUTR-UHFFFAOYSA-N
MW364.25 g/mol
LogP1.42
Rot. Bonds4

About N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromopyrazolidine-3-carboxamide

N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromopyrazolidine-3-carboxamide (PubChem CID 85498726) has the molecular formula C15H18BrN5O and a molecular weight of 364.25 g/mol. Its IUPAC name is N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromopyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-benzyl-5-methylpyrazol-3-yl)-4-bromopyrazolidine-3-carboxamide
PubChem CID85498726
Molecular FormulaC15H18BrN5O
Molecular Weight364.25 g/mol
Exact Mass363.07
IUPAC NameN-(2-benzyl-5-methylpyrazol-3-yl)-4-bromopyrazolidine-3-carboxamide
SMILESCc1cc(NC(=O)C2NNCC2Br)n(Cc2ccccc2)n1
InChIInChI=1S/C15H18BrN5O/c1-10-7-13(18-15(22)14-12(16)8-17-19-14)21(20-10)9-11-5-3-2-4-6-11/h2-7,12,14,17,19H,8-9H2,1H3,(H,18,22)
InChIKeyWPLUQXZHVGBUTR-UHFFFAOYSA-N
XLogP1.42
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromopyrazolidine-3-carboxamide?
The IUPAC name of N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromopyrazolidine-3-carboxamide (CID 85498726) is N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromopyrazolidine-3-carboxamide.
What is the SMILES notation for N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromopyrazolidine-3-carboxamide?
The canonical SMILES for N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromopyrazolidine-3-carboxamide is Cc1cc(NC(=O)C2NNCC2Br)n(Cc2ccccc2)n1.
What is the InChIKey of N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromopyrazolidine-3-carboxamide?
The InChIKey is WPLUQXZHVGBUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O/c1-10-7-13(18-15(22)14-12(16)8-17-19-14)21(20-10)9-11-5-3-2-4-6-11/h2-7,12,14,17,19H,8-9H2,1H3,(H,18,22).
What are the key properties of N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromopyrazolidine-3-carboxamide?
N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromopyrazolidine-3-carboxamide has a molecular weight of 364.25 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromopyrazolidine-3-carboxamide is sourced from PubChem (CID 85498726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).