1-(4-bromophenyl)-5-methyl-N-[2-(5-methylpyrimidin-2-yl)ethyl]pyrazole-4-carboxamide

C18H18BrN5O — CID 71907675

IUPAC1-(4-bromophenyl)-5-methyl-N-[2-(5-methylpyrimidin-2-yl)ethyl]pyrazole-4-carboxamide
SMILESCc1cnc(CCNC(=O)c2cnn(-c3ccc(Br)cc3)c2C)nc1
InChIInChI=1S/C18H18BrN5O/c1-12-9-21-17(22-10-12)7-8-20-18(25)16-11-23-24(13(16)2)15-5-3-14(19)4-6-15/h3-6,9-11H,7-8H2,1-2H3,(H,20,25)
InChIKeyULYQMFVTXIFCCD-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.01
Rot. Bonds5

About 1-(4-bromophenyl)-5-methyl-N-[2-(5-methylpyrimidin-2-yl)ethyl]pyrazole-4-carboxamide

1-(4-bromophenyl)-5-methyl-N-[2-(5-methylpyrimidin-2-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 71907675) has the molecular formula C18H18BrN5O and a molecular weight of 400.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-methyl-N-[2-(5-methylpyrimidin-2-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-methyl-N-[2-(5-methylpyrimidin-2-yl)ethyl]pyrazole-4-carboxamide
PubChem CID71907675
Molecular FormulaC18H18BrN5O
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC Name1-(4-bromophenyl)-5-methyl-N-[2-(5-methylpyrimidin-2-yl)ethyl]pyrazole-4-carboxamide
SMILESCc1cnc(CCNC(=O)c2cnn(-c3ccc(Br)cc3)c2C)nc1
InChIInChI=1S/C18H18BrN5O/c1-12-9-21-17(22-10-12)7-8-20-18(25)16-11-23-24(13(16)2)15-5-3-14(19)4-6-15/h3-6,9-11H,7-8H2,1-2H3,(H,20,25)
InChIKeyULYQMFVTXIFCCD-UHFFFAOYSA-N
XLogP3.01
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-methyl-N-[2-(5-methylpyrimidin-2-yl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-5-methyl-N-[2-(5-methylpyrimidin-2-yl)ethyl]pyrazole-4-carboxamide (CID 71907675) is 1-(4-bromophenyl)-5-methyl-N-[2-(5-methylpyrimidin-2-yl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-5-methyl-N-[2-(5-methylpyrimidin-2-yl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-5-methyl-N-[2-(5-methylpyrimidin-2-yl)ethyl]pyrazole-4-carboxamide is Cc1cnc(CCNC(=O)c2cnn(-c3ccc(Br)cc3)c2C)nc1.
What is the InChIKey of 1-(4-bromophenyl)-5-methyl-N-[2-(5-methylpyrimidin-2-yl)ethyl]pyrazole-4-carboxamide?
The InChIKey is ULYQMFVTXIFCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O/c1-12-9-21-17(22-10-12)7-8-20-18(25)16-11-23-24(13(16)2)15-5-3-14(19)4-6-15/h3-6,9-11H,7-8H2,1-2H3,(H,20,25).
What are the key properties of 1-(4-bromophenyl)-5-methyl-N-[2-(5-methylpyrimidin-2-yl)ethyl]pyrazole-4-carboxamide?
1-(4-bromophenyl)-5-methyl-N-[2-(5-methylpyrimidin-2-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 400.28 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-methyl-N-[2-(5-methylpyrimidin-2-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 71907675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).