3-tert-butyl-1-methyl-N-[(4-thiophen-2-ylphenyl)methyl]pyrazole-5-carboxamide

C20H23N3OS — CID 2738910

IUPAC3-tert-butyl-1-methyl-N-[(4-thiophen-2-ylphenyl)methyl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCc1ccc(-c2cccs2)cc1
InChIInChI=1S/C20H23N3OS/c1-20(2,3)18-12-16(23(4)22-18)19(24)21-13-14-7-9-15(10-8-14)17-6-5-11-25-17/h5-12H,13H2,1-4H3,(H,21,24)
InChIKeyGNZBAKSPOZBAGX-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.38
Rot. Bonds4

About 3-tert-butyl-1-methyl-N-[(4-thiophen-2-ylphenyl)methyl]pyrazole-5-carboxamide

3-tert-butyl-1-methyl-N-[(4-thiophen-2-ylphenyl)methyl]pyrazole-5-carboxamide (PubChem CID 2738910) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-[(4-thiophen-2-ylphenyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-N-[(4-thiophen-2-ylphenyl)methyl]pyrazole-5-carboxamide
PubChem CID2738910
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name3-tert-butyl-1-methyl-N-[(4-thiophen-2-ylphenyl)methyl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCc1ccc(-c2cccs2)cc1
InChIInChI=1S/C20H23N3OS/c1-20(2,3)18-12-16(23(4)22-18)19(24)21-13-14-7-9-15(10-8-14)17-6-5-11-25-17/h5-12H,13H2,1-4H3,(H,21,24)
InChIKeyGNZBAKSPOZBAGX-UHFFFAOYSA-N
XLogP4.38
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.38
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-methyl-N-[(4-thiophen-2-ylphenyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-methyl-N-[(4-thiophen-2-ylphenyl)methyl]pyrazole-5-carboxamide (CID 2738910) is 3-tert-butyl-1-methyl-N-[(4-thiophen-2-ylphenyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-N-[(4-thiophen-2-ylphenyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-methyl-N-[(4-thiophen-2-ylphenyl)methyl]pyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)NCc1ccc(-c2cccs2)cc1.
What is the InChIKey of 3-tert-butyl-1-methyl-N-[(4-thiophen-2-ylphenyl)methyl]pyrazole-5-carboxamide?
The InChIKey is GNZBAKSPOZBAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-20(2,3)18-12-16(23(4)22-18)19(24)21-13-14-7-9-15(10-8-14)17-6-5-11-25-17/h5-12H,13H2,1-4H3,(H,21,24).
What are the key properties of 3-tert-butyl-1-methyl-N-[(4-thiophen-2-ylphenyl)methyl]pyrazole-5-carboxamide?
3-tert-butyl-1-methyl-N-[(4-thiophen-2-ylphenyl)methyl]pyrazole-5-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-N-[(4-thiophen-2-ylphenyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 2738910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).