N-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide

C23H26BrN3O2 — CID 57446237

IUPACN-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cc(CC(C)C)n(C)n2)c2ccccc2Br)cc1
InChIInChI=1S/C23H26BrN3O2/c1-16(2)13-18-14-21(25-26(18)3)23(28)27(22-8-6-5-7-20(22)24)15-17-9-11-19(29-4)12-10-17/h5-12,14,16H,13,15H2,1-4H3
InChIKeyWQDVMGFDJORFBV-UHFFFAOYSA-N
MW456.38 g/mol
LogP5.24
Rot. Bonds7

About N-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide

N-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 57446237) has the molecular formula C23H26BrN3O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is N-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
PubChem CID57446237
Molecular FormulaC23H26BrN3O2
Molecular Weight456.38 g/mol
Exact Mass455.12
IUPAC NameN-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cc(CC(C)C)n(C)n2)c2ccccc2Br)cc1
InChIInChI=1S/C23H26BrN3O2/c1-16(2)13-18-14-21(25-26(18)3)23(28)27(22-8-6-5-7-20(22)24)15-17-9-11-19(29-4)12-10-17/h5-12,14,16H,13,15H2,1-4H3
InChIKeyWQDVMGFDJORFBV-UHFFFAOYSA-N
XLogP5.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide?
The IUPAC name of N-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide (CID 57446237) is N-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide is COc1ccc(CN(C(=O)c2cc(CC(C)C)n(C)n2)c2ccccc2Br)cc1.
What is the InChIKey of N-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide?
The InChIKey is WQDVMGFDJORFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O2/c1-16(2)13-18-14-21(25-26(18)3)23(28)27(22-8-6-5-7-20(22)24)15-17-9-11-19(29-4)12-10-17/h5-12,14,16H,13,15H2,1-4H3.
What are the key properties of N-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide?
N-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 456.38 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 57446237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).