3-N,5-N-bis(2-tert-butylphenyl)-1-methylpyrazole-3,5-dicarboxamide

C26H32N4O2 — CID 29097819

IUPAC3-N,5-N-bis(2-tert-butylphenyl)-1-methylpyrazole-3,5-dicarboxamide
SMILESCn1nc(C(=O)Nc2ccccc2C(C)(C)C)cc1C(=O)Nc1ccccc1C(C)(C)C
InChIInChI=1S/C26H32N4O2/c1-25(2,3)17-12-8-10-14-19(17)27-23(31)21-16-22(30(7)29-21)24(32)28-20-15-11-9-13-18(20)26(4,5)6/h8-16H,1-7H3,(H,27,31)(H,28,32)
InChIKeyVSNMYJPTTDSFGD-UHFFFAOYSA-N
MW432.57 g/mol
LogP5.52
Rot. Bonds4

About 3-N,5-N-bis(2-tert-butylphenyl)-1-methylpyrazole-3,5-dicarboxamide

3-N,5-N-bis(2-tert-butylphenyl)-1-methylpyrazole-3,5-dicarboxamide (PubChem CID 29097819) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-N,5-N-bis(2-tert-butylphenyl)-1-methylpyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N,5-N-bis(2-tert-butylphenyl)-1-methylpyrazole-3,5-dicarboxamide
PubChem CID29097819
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name3-N,5-N-bis(2-tert-butylphenyl)-1-methylpyrazole-3,5-dicarboxamide
SMILESCn1nc(C(=O)Nc2ccccc2C(C)(C)C)cc1C(=O)Nc1ccccc1C(C)(C)C
InChIInChI=1S/C26H32N4O2/c1-25(2,3)17-12-8-10-14-19(17)27-23(31)21-16-22(30(7)29-21)24(32)28-20-15-11-9-13-18(20)26(4,5)6/h8-16H,1-7H3,(H,27,31)(H,28,32)
InChIKeyVSNMYJPTTDSFGD-UHFFFAOYSA-N
XLogP5.52
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis(2-tert-butylphenyl)-1-methylpyrazole-3,5-dicarboxamide?
The IUPAC name of 3-N,5-N-bis(2-tert-butylphenyl)-1-methylpyrazole-3,5-dicarboxamide (CID 29097819) is 3-N,5-N-bis(2-tert-butylphenyl)-1-methylpyrazole-3,5-dicarboxamide.
What is the SMILES notation for 3-N,5-N-bis(2-tert-butylphenyl)-1-methylpyrazole-3,5-dicarboxamide?
The canonical SMILES for 3-N,5-N-bis(2-tert-butylphenyl)-1-methylpyrazole-3,5-dicarboxamide is Cn1nc(C(=O)Nc2ccccc2C(C)(C)C)cc1C(=O)Nc1ccccc1C(C)(C)C.
What is the InChIKey of 3-N,5-N-bis(2-tert-butylphenyl)-1-methylpyrazole-3,5-dicarboxamide?
The InChIKey is VSNMYJPTTDSFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-25(2,3)17-12-8-10-14-19(17)27-23(31)21-16-22(30(7)29-21)24(32)28-20-15-11-9-13-18(20)26(4,5)6/h8-16H,1-7H3,(H,27,31)(H,28,32).
What are the key properties of 3-N,5-N-bis(2-tert-butylphenyl)-1-methylpyrazole-3,5-dicarboxamide?
3-N,5-N-bis(2-tert-butylphenyl)-1-methylpyrazole-3,5-dicarboxamide has a molecular weight of 432.57 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-bis(2-tert-butylphenyl)-1-methylpyrazole-3,5-dicarboxamide is sourced from PubChem (CID 29097819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).