3-tert-butyl-1-[(3-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide

C21H25N3OS — CID 2810092

IUPAC3-tert-butyl-1-[(3-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
SMILESCc1cccc(Cn2nc(C(C)(C)C)cc2C(=O)NCc2cccs2)c1
InChIInChI=1S/C21H25N3OS/c1-15-7-5-8-16(11-15)14-24-18(12-19(23-24)21(2,3)4)20(25)22-13-17-9-6-10-26-17/h5-12H,13-14H2,1-4H3,(H,22,25)
InChIKeyGKQKXKOJPAGLNN-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.53
Rot. Bonds5

About 3-tert-butyl-1-[(3-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide

3-tert-butyl-1-[(3-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide (PubChem CID 2810092) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 3-tert-butyl-1-[(3-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-[(3-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
PubChem CID2810092
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name3-tert-butyl-1-[(3-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
SMILESCc1cccc(Cn2nc(C(C)(C)C)cc2C(=O)NCc2cccs2)c1
InChIInChI=1S/C21H25N3OS/c1-15-7-5-8-16(11-15)14-24-18(12-19(23-24)21(2,3)4)20(25)22-13-17-9-6-10-26-17/h5-12H,13-14H2,1-4H3,(H,22,25)
InChIKeyGKQKXKOJPAGLNN-UHFFFAOYSA-N
XLogP4.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(3-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-[(3-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide (CID 2810092) is 3-tert-butyl-1-[(3-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-[(3-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-[(3-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide is Cc1cccc(Cn2nc(C(C)(C)C)cc2C(=O)NCc2cccs2)c1.
What is the InChIKey of 3-tert-butyl-1-[(3-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?
The InChIKey is GKQKXKOJPAGLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-15-7-5-8-16(11-15)14-24-18(12-19(23-24)21(2,3)4)20(25)22-13-17-9-6-10-26-17/h5-12H,13-14H2,1-4H3,(H,22,25).
What are the key properties of 3-tert-butyl-1-[(3-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?
3-tert-butyl-1-[(3-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 367.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(3-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 2810092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).