(3-bromophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

C14H16BrN3O2 — CID 66118689

IUPAC(3-bromophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCc2cccc(Br)c2)c1N
InChIInChI=1S/C14H16BrN3O2/c1-3-11-12(16)13(18(2)17-11)14(19)20-8-9-5-4-6-10(15)7-9/h4-7H,3,8,16H2,1-2H3
InChIKeySPEZKUXHUKJNIW-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.68
Rot. Bonds4

About (3-bromophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

(3-bromophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 66118689) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is (3-bromophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
PubChem CID66118689
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name(3-bromophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCc2cccc(Br)c2)c1N
InChIInChI=1S/C14H16BrN3O2/c1-3-11-12(16)13(18(2)17-11)14(19)20-8-9-5-4-6-10(15)7-9/h4-7H,3,8,16H2,1-2H3
InChIKeySPEZKUXHUKJNIW-UHFFFAOYSA-N
XLogP2.68
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of (3-bromophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (CID 66118689) is (3-bromophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for (3-bromophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for (3-bromophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is CCc1nn(C)c(C(=O)OCc2cccc(Br)c2)c1N.
What is the InChIKey of (3-bromophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The InChIKey is SPEZKUXHUKJNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-3-11-12(16)13(18(2)17-11)14(19)20-8-9-5-4-6-10(15)7-9/h4-7H,3,8,16H2,1-2H3.
What are the key properties of (3-bromophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
(3-bromophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 338.21 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 66118689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).