3-[(2-bromophenyl)methyl]-N-(3-cyclopropyl-1-methylpyrazol-4-yl)azetidine-1-carboxamide

C18H21BrN4O — CID 136555091

IUPAC3-[(2-bromophenyl)methyl]-N-(3-cyclopropyl-1-methylpyrazol-4-yl)azetidine-1-carboxamide
SMILESCn1cc(NC(=O)N2CC(Cc3ccccc3Br)C2)c(C2CC2)n1
InChIInChI=1S/C18H21BrN4O/c1-22-11-16(17(21-22)13-6-7-13)20-18(24)23-9-12(10-23)8-14-4-2-3-5-15(14)19/h2-5,11-13H,6-10H2,1H3,(H,20,24)
InChIKeyWORUPOBPXRRMOR-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.77
Rot. Bonds4

About 3-[(2-bromophenyl)methyl]-N-(3-cyclopropyl-1-methylpyrazol-4-yl)azetidine-1-carboxamide

3-[(2-bromophenyl)methyl]-N-(3-cyclopropyl-1-methylpyrazol-4-yl)azetidine-1-carboxamide (PubChem CID 136555091) has the molecular formula C18H21BrN4O and a molecular weight of 389.30 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]-N-(3-cyclopropyl-1-methylpyrazol-4-yl)azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]-N-(3-cyclopropyl-1-methylpyrazol-4-yl)azetidine-1-carboxamide
PubChem CID136555091
Molecular FormulaC18H21BrN4O
Molecular Weight389.30 g/mol
Exact Mass388.09
IUPAC Name3-[(2-bromophenyl)methyl]-N-(3-cyclopropyl-1-methylpyrazol-4-yl)azetidine-1-carboxamide
SMILESCn1cc(NC(=O)N2CC(Cc3ccccc3Br)C2)c(C2CC2)n1
InChIInChI=1S/C18H21BrN4O/c1-22-11-16(17(21-22)13-6-7-13)20-18(24)23-9-12(10-23)8-14-4-2-3-5-15(14)19/h2-5,11-13H,6-10H2,1H3,(H,20,24)
InChIKeyWORUPOBPXRRMOR-UHFFFAOYSA-N
XLogP3.77
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl]-N-(3-cyclopropyl-1-methylpyrazol-4-yl)azetidine-1-carboxamide?
The IUPAC name of 3-[(2-bromophenyl)methyl]-N-(3-cyclopropyl-1-methylpyrazol-4-yl)azetidine-1-carboxamide (CID 136555091) is 3-[(2-bromophenyl)methyl]-N-(3-cyclopropyl-1-methylpyrazol-4-yl)azetidine-1-carboxamide.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]-N-(3-cyclopropyl-1-methylpyrazol-4-yl)azetidine-1-carboxamide?
The canonical SMILES for 3-[(2-bromophenyl)methyl]-N-(3-cyclopropyl-1-methylpyrazol-4-yl)azetidine-1-carboxamide is Cn1cc(NC(=O)N2CC(Cc3ccccc3Br)C2)c(C2CC2)n1.
What is the InChIKey of 3-[(2-bromophenyl)methyl]-N-(3-cyclopropyl-1-methylpyrazol-4-yl)azetidine-1-carboxamide?
The InChIKey is WORUPOBPXRRMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O/c1-22-11-16(17(21-22)13-6-7-13)20-18(24)23-9-12(10-23)8-14-4-2-3-5-15(14)19/h2-5,11-13H,6-10H2,1H3,(H,20,24).
What are the key properties of 3-[(2-bromophenyl)methyl]-N-(3-cyclopropyl-1-methylpyrazol-4-yl)azetidine-1-carboxamide?
3-[(2-bromophenyl)methyl]-N-(3-cyclopropyl-1-methylpyrazol-4-yl)azetidine-1-carboxamide has a molecular weight of 389.30 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl]-N-(3-cyclopropyl-1-methylpyrazol-4-yl)azetidine-1-carboxamide is sourced from PubChem (CID 136555091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).