2,2-dibromo-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylcyclopropane-1-carboxamide

C18H21Br2N3O — CID 4550187

IUPAC2,2-dibromo-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylcyclopropane-1-carboxamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)C3(C)CC3(Br)Br)c2C)cc1
InChIInChI=1S/C18H21Br2N3O/c1-11-5-7-14(8-6-11)9-23-13(3)15(12(2)22-23)21-16(24)17(4)10-18(17,19)20/h5-8H,9-10H2,1-4H3,(H,21,24)
InChIKeyRSBBQBFBXCXNPT-UHFFFAOYSA-N
MW455.19 g/mol
LogP4.69
Rot. Bonds4

About 2,2-dibromo-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylcyclopropane-1-carboxamide

2,2-dibromo-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylcyclopropane-1-carboxamide (PubChem CID 4550187) has the molecular formula C18H21Br2N3O and a molecular weight of 455.19 g/mol. Its IUPAC name is 2,2-dibromo-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dibromo-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylcyclopropane-1-carboxamide
PubChem CID4550187
Molecular FormulaC18H21Br2N3O
Molecular Weight455.19 g/mol
Exact Mass453.01
IUPAC Name2,2-dibromo-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylcyclopropane-1-carboxamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)C3(C)CC3(Br)Br)c2C)cc1
InChIInChI=1S/C18H21Br2N3O/c1-11-5-7-14(8-6-11)9-23-13(3)15(12(2)22-23)21-16(24)17(4)10-18(17,19)20/h5-8H,9-10H2,1-4H3,(H,21,24)
InChIKeyRSBBQBFBXCXNPT-UHFFFAOYSA-N
XLogP4.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.19
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dibromo-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylcyclopropane-1-carboxamide (CID 4550187) is 2,2-dibromo-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dibromo-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dibromo-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylcyclopropane-1-carboxamide is Cc1ccc(Cn2nc(C)c(NC(=O)C3(C)CC3(Br)Br)c2C)cc1.
What is the InChIKey of 2,2-dibromo-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is RSBBQBFBXCXNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br2N3O/c1-11-5-7-14(8-6-11)9-23-13(3)15(12(2)22-23)21-16(24)17(4)10-18(17,19)20/h5-8H,9-10H2,1-4H3,(H,21,24).
What are the key properties of 2,2-dibromo-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylcyclopropane-1-carboxamide?
2,2-dibromo-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 455.19 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 4550187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).