1-(4-bromophenyl)-N-[1-(3-methoxy-1,2-thiazol-5-yl)ethyl]-5-methylpyrazole-4-carboxamide

C17H17BrN4O2S — CID 154878186

IUPAC1-(4-bromophenyl)-N-[1-(3-methoxy-1,2-thiazol-5-yl)ethyl]-5-methylpyrazole-4-carboxamide
SMILESCOc1cc(C(C)NC(=O)c2cnn(-c3ccc(Br)cc3)c2C)sn1
InChIInChI=1S/C17H17BrN4O2S/c1-10(15-8-16(24-3)21-25-15)20-17(23)14-9-19-22(11(14)2)13-6-4-12(18)5-7-13/h4-10H,1-3H3,(H,20,23)
InChIKeyAKMNKAJDEAIAPM-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.90
Rot. Bonds5

About 1-(4-bromophenyl)-N-[1-(3-methoxy-1,2-thiazol-5-yl)ethyl]-5-methylpyrazole-4-carboxamide

1-(4-bromophenyl)-N-[1-(3-methoxy-1,2-thiazol-5-yl)ethyl]-5-methylpyrazole-4-carboxamide (PubChem CID 154878186) has the molecular formula C17H17BrN4O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[1-(3-methoxy-1,2-thiazol-5-yl)ethyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[1-(3-methoxy-1,2-thiazol-5-yl)ethyl]-5-methylpyrazole-4-carboxamide
PubChem CID154878186
Molecular FormulaC17H17BrN4O2S
Molecular Weight421.32 g/mol
Exact Mass420.03
IUPAC Name1-(4-bromophenyl)-N-[1-(3-methoxy-1,2-thiazol-5-yl)ethyl]-5-methylpyrazole-4-carboxamide
SMILESCOc1cc(C(C)NC(=O)c2cnn(-c3ccc(Br)cc3)c2C)sn1
InChIInChI=1S/C17H17BrN4O2S/c1-10(15-8-16(24-3)21-25-15)20-17(23)14-9-19-22(11(14)2)13-6-4-12(18)5-7-13/h4-10H,1-3H3,(H,20,23)
InChIKeyAKMNKAJDEAIAPM-UHFFFAOYSA-N
XLogP3.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[1-(3-methoxy-1,2-thiazol-5-yl)ethyl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[1-(3-methoxy-1,2-thiazol-5-yl)ethyl]-5-methylpyrazole-4-carboxamide (CID 154878186) is 1-(4-bromophenyl)-N-[1-(3-methoxy-1,2-thiazol-5-yl)ethyl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[1-(3-methoxy-1,2-thiazol-5-yl)ethyl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[1-(3-methoxy-1,2-thiazol-5-yl)ethyl]-5-methylpyrazole-4-carboxamide is COc1cc(C(C)NC(=O)c2cnn(-c3ccc(Br)cc3)c2C)sn1.
What is the InChIKey of 1-(4-bromophenyl)-N-[1-(3-methoxy-1,2-thiazol-5-yl)ethyl]-5-methylpyrazole-4-carboxamide?
The InChIKey is AKMNKAJDEAIAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2S/c1-10(15-8-16(24-3)21-25-15)20-17(23)14-9-19-22(11(14)2)13-6-4-12(18)5-7-13/h4-10H,1-3H3,(H,20,23).
What are the key properties of 1-(4-bromophenyl)-N-[1-(3-methoxy-1,2-thiazol-5-yl)ethyl]-5-methylpyrazole-4-carboxamide?
1-(4-bromophenyl)-N-[1-(3-methoxy-1,2-thiazol-5-yl)ethyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 421.32 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[1-(3-methoxy-1,2-thiazol-5-yl)ethyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 154878186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).