4-bromo-5-ethyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide

C12H15BrN4OS — CID 136538080

IUPAC4-bromo-5-ethyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)NC(C)(C)c2nccs2)c1Br
InChIInChI=1S/C12H15BrN4OS/c1-4-7-8(13)9(17-16-7)10(18)15-12(2,3)11-14-5-6-19-11/h5-6H,4H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyTVKPWPJXNXQAQI-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.86
Rot. Bonds4

About 4-bromo-5-ethyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide

4-bromo-5-ethyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide (PubChem CID 136538080) has the molecular formula C12H15BrN4OS and a molecular weight of 343.25 g/mol. Its IUPAC name is 4-bromo-5-ethyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-ethyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
PubChem CID136538080
Molecular FormulaC12H15BrN4OS
Molecular Weight343.25 g/mol
Exact Mass342.01
IUPAC Name4-bromo-5-ethyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)NC(C)(C)c2nccs2)c1Br
InChIInChI=1S/C12H15BrN4OS/c1-4-7-8(13)9(17-16-7)10(18)15-12(2,3)11-14-5-6-19-11/h5-6H,4H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyTVKPWPJXNXQAQI-UHFFFAOYSA-N
XLogP2.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-ethyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide (CID 136538080) is 4-bromo-5-ethyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-ethyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-ethyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide is CCc1[nH]nc(C(=O)NC(C)(C)c2nccs2)c1Br.
What is the InChIKey of 4-bromo-5-ethyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is TVKPWPJXNXQAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4OS/c1-4-7-8(13)9(17-16-7)10(18)15-12(2,3)11-14-5-6-19-11/h5-6H,4H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 4-bromo-5-ethyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide?
4-bromo-5-ethyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 343.25 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 136538080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).