N-(2,2-dimethyloxan-4-yl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide

C21H24N4O2 — CID 56763270

IUPACN-(2,2-dimethyloxan-4-yl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCC1(C)CC(NC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CCO1
InChIInChI=1S/C21H24N4O2/c1-21(2)14-16(10-13-27-21)23-19(26)18-15-22-25(17-8-4-3-5-9-17)20(18)24-11-6-7-12-24/h3-9,11-12,15-16H,10,13-14H2,1-2H3,(H,23,26)
InChIKeyMEMHBLKICCNNOZ-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.35
Rot. Bonds4

About N-(2,2-dimethyloxan-4-yl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide

N-(2,2-dimethyloxan-4-yl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 56763270) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID56763270
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-(2,2-dimethyloxan-4-yl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCC1(C)CC(NC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CCO1
InChIInChI=1S/C21H24N4O2/c1-21(2)14-16(10-13-27-21)23-19(26)18-15-22-25(17-8-4-3-5-9-17)20(18)24-11-6-7-12-24/h3-9,11-12,15-16H,10,13-14H2,1-2H3,(H,23,26)
InChIKeyMEMHBLKICCNNOZ-UHFFFAOYSA-N
XLogP3.35
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 56763270) is N-(2,2-dimethyloxan-4-yl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide is CC1(C)CC(NC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CCO1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is MEMHBLKICCNNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-21(2)14-16(10-13-27-21)23-19(26)18-15-22-25(17-8-4-3-5-9-17)20(18)24-11-6-7-12-24/h3-9,11-12,15-16H,10,13-14H2,1-2H3,(H,23,26).
What are the key properties of N-(2,2-dimethyloxan-4-yl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-(2,2-dimethyloxan-4-yl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 56763270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).