N-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide

C13H16BrN3OS — CID 55972607

IUPACN-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
SMILESCC(C)Cc1cc(C(=O)NCc2cc(Br)cs2)n[nH]1
InChIInChI=1S/C13H16BrN3OS/c1-8(2)3-10-5-12(17-16-10)13(18)15-6-11-4-9(14)7-19-11/h4-5,7-8H,3,6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyPQYZRLMQFKOOAJ-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.36
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide

N-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide (PubChem CID 55972607) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
PubChem CID55972607
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
SMILESCC(C)Cc1cc(C(=O)NCc2cc(Br)cs2)n[nH]1
InChIInChI=1S/C13H16BrN3OS/c1-8(2)3-10-5-12(17-16-10)13(18)15-6-11-4-9(14)7-19-11/h4-5,7-8H,3,6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyPQYZRLMQFKOOAJ-UHFFFAOYSA-N
XLogP3.36
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide (CID 55972607) is N-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide is CC(C)Cc1cc(C(=O)NCc2cc(Br)cs2)n[nH]1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide?
The InChIKey is PQYZRLMQFKOOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-8(2)3-10-5-12(17-16-10)13(18)15-6-11-4-9(14)7-19-11/h4-5,7-8H,3,6H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide?
N-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide has a molecular weight of 342.26 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 55972607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).