6-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H15BrN6O — CID 1259129

IUPAC6-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccccc1Cn1ccc(NC(=O)c2cc3ncc(Br)cn3n2)n1
InChIInChI=1S/C18H15BrN6O/c1-12-4-2-3-5-13(12)10-24-7-6-16(23-24)21-18(26)15-8-17-20-9-14(19)11-25(17)22-15/h2-9,11H,10H2,1H3,(H,21,23,26)
InChIKeyLPNLZUNEWVIHQV-UHFFFAOYSA-N
MW411.26 g/mol
LogP3.30
Rot. Bonds4

About 6-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

6-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1259129) has the molecular formula C18H15BrN6O and a molecular weight of 411.26 g/mol. Its IUPAC name is 6-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1259129
Molecular FormulaC18H15BrN6O
Molecular Weight411.26 g/mol
Exact Mass410.05
IUPAC Name6-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccccc1Cn1ccc(NC(=O)c2cc3ncc(Br)cn3n2)n1
InChIInChI=1S/C18H15BrN6O/c1-12-4-2-3-5-13(12)10-24-7-6-16(23-24)21-18(26)15-8-17-20-9-14(19)11-25(17)22-15/h2-9,11H,10H2,1H3,(H,21,23,26)
InChIKeyLPNLZUNEWVIHQV-UHFFFAOYSA-N
XLogP3.30
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 6-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1259129) is 6-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 6-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccccc1Cn1ccc(NC(=O)c2cc3ncc(Br)cn3n2)n1.
What is the InChIKey of 6-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is LPNLZUNEWVIHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6O/c1-12-4-2-3-5-13(12)10-24-7-6-16(23-24)21-18(26)15-8-17-20-9-14(19)11-25(17)22-15/h2-9,11H,10H2,1H3,(H,21,23,26).
What are the key properties of 6-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
6-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 411.26 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1259129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).