1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one

C23H35N5O2S — CID 42725731

IUPAC1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
SMILESCCc1c(C(=O)N2CCN(C(=O)CC(C)C)C(C)C2)cnn1-c1nc(C(C)(C)C)cs1
InChIInChI=1S/C23H35N5O2S/c1-8-18-17(12-24-28(18)22-25-19(14-31-22)23(5,6)7)21(30)26-9-10-27(16(4)13-26)20(29)11-15(2)3/h12,14-16H,8-11,13H2,1-7H3
InChIKeyMJMOFLDHJHHRRA-UHFFFAOYSA-N
MW445.63 g/mol
LogP3.91
Rot. Bonds5

About 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one

1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one (PubChem CID 42725731) has the molecular formula C23H35N5O2S and a molecular weight of 445.63 g/mol. Its IUPAC name is 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
PubChem CID42725731
Molecular FormulaC23H35N5O2S
Molecular Weight445.63 g/mol
Exact Mass445.25
IUPAC Name1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
SMILESCCc1c(C(=O)N2CCN(C(=O)CC(C)C)C(C)C2)cnn1-c1nc(C(C)(C)C)cs1
InChIInChI=1S/C23H35N5O2S/c1-8-18-17(12-24-28(18)22-25-19(14-31-22)23(5,6)7)21(30)26-9-10-27(16(4)13-26)20(29)11-15(2)3/h12,14-16H,8-11,13H2,1-7H3
InChIKeyMJMOFLDHJHHRRA-UHFFFAOYSA-N
XLogP3.91
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one (CID 42725731) is 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one is CCc1c(C(=O)N2CCN(C(=O)CC(C)C)C(C)C2)cnn1-c1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is MJMOFLDHJHHRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S/c1-8-18-17(12-24-28(18)22-25-19(14-31-22)23(5,6)7)21(30)26-9-10-27(16(4)13-26)20(29)11-15(2)3/h12,14-16H,8-11,13H2,1-7H3.
What are the key properties of 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one?
1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 445.63 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-tert-butyl-1,3-thiazol-2-yl)-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 42725731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).