N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide

C15H21ClN4OS — CID 71878942

IUPACN-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(Cl)c1C(=O)NCCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C15H21ClN4OS/c1-9-12(13(16)20(5)19-9)14(21)17-7-6-11-18-10(8-22-11)15(2,3)4/h8H,6-7H2,1-5H3,(H,17,21)
InChIKeyMYFQKGJPUQPNIK-UHFFFAOYSA-N
MW340.88 g/mol
LogP3.11
Rot. Bonds4

About N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide

N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 71878942) has the molecular formula C15H21ClN4OS and a molecular weight of 340.88 g/mol. Its IUPAC name is N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide
PubChem CID71878942
Molecular FormulaC15H21ClN4OS
Molecular Weight340.88 g/mol
Exact Mass340.11
IUPAC NameN-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(Cl)c1C(=O)NCCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C15H21ClN4OS/c1-9-12(13(16)20(5)19-9)14(21)17-7-6-11-18-10(8-22-11)15(2,3)4/h8H,6-7H2,1-5H3,(H,17,21)
InChIKeyMYFQKGJPUQPNIK-UHFFFAOYSA-N
XLogP3.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide (CID 71878942) is N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)c(Cl)c1C(=O)NCCc1nc(C(C)(C)C)cs1.
What is the InChIKey of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is MYFQKGJPUQPNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4OS/c1-9-12(13(16)20(5)19-9)14(21)17-7-6-11-18-10(8-22-11)15(2,3)4/h8H,6-7H2,1-5H3,(H,17,21).
What are the key properties of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide?
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 340.88 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 71878942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).