4-bromo-1-ethyl-N-(1-phenylethyl)pyrazole-3-carboxamide

C14H16BrN3O — CID 2961840

IUPAC4-bromo-1-ethyl-N-(1-phenylethyl)pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NC(C)c2ccccc2)n1
InChIInChI=1S/C14H16BrN3O/c1-3-18-9-12(15)13(17-18)14(19)16-10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,16,19)
InChIKeyJNSZNKYWJYOJSK-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.16
Rot. Bonds4

About 4-bromo-1-ethyl-N-(1-phenylethyl)pyrazole-3-carboxamide

4-bromo-1-ethyl-N-(1-phenylethyl)pyrazole-3-carboxamide (PubChem CID 2961840) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-(1-phenylethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-(1-phenylethyl)pyrazole-3-carboxamide
PubChem CID2961840
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name4-bromo-1-ethyl-N-(1-phenylethyl)pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NC(C)c2ccccc2)n1
InChIInChI=1S/C14H16BrN3O/c1-3-18-9-12(15)13(17-18)14(19)16-10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,16,19)
InChIKeyJNSZNKYWJYOJSK-UHFFFAOYSA-N
XLogP3.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-(1-phenylethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-(1-phenylethyl)pyrazole-3-carboxamide (CID 2961840) is 4-bromo-1-ethyl-N-(1-phenylethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-(1-phenylethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-(1-phenylethyl)pyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)NC(C)c2ccccc2)n1.
What is the InChIKey of 4-bromo-1-ethyl-N-(1-phenylethyl)pyrazole-3-carboxamide?
The InChIKey is JNSZNKYWJYOJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-3-18-9-12(15)13(17-18)14(19)16-10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,16,19).
What are the key properties of 4-bromo-1-ethyl-N-(1-phenylethyl)pyrazole-3-carboxamide?
4-bromo-1-ethyl-N-(1-phenylethyl)pyrazole-3-carboxamide has a molecular weight of 322.21 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-(1-phenylethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 2961840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).