ethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate

C17H18BrN3O3 — CID 122522214

IUPACethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)cc1NC(=O)C1CCC1
InChIInChI=1S/C17H18BrN3O3/c1-2-24-17(23)15-14(19-16(22)11-5-3-6-11)10-21(20-15)13-8-4-7-12(18)9-13/h4,7-11H,2-3,5-6H2,1H3,(H,19,22)
InChIKeyDZYSIOHFVWBOGV-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.55
Rot. Bonds5

About ethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate

ethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate (PubChem CID 122522214) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate
PubChem CID122522214
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Nameethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)cc1NC(=O)C1CCC1
InChIInChI=1S/C17H18BrN3O3/c1-2-24-17(23)15-14(19-16(22)11-5-3-6-11)10-21(20-15)13-8-4-7-12(18)9-13/h4,7-11H,2-3,5-6H2,1H3,(H,19,22)
InChIKeyDZYSIOHFVWBOGV-UHFFFAOYSA-N
XLogP3.55
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate (CID 122522214) is ethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2)cc1NC(=O)C1CCC1.
What is the InChIKey of ethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate?
The InChIKey is DZYSIOHFVWBOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-2-24-17(23)15-14(19-16(22)11-5-3-6-11)10-21(20-15)13-8-4-7-12(18)9-13/h4,7-11H,2-3,5-6H2,1H3,(H,19,22).
What are the key properties of ethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate?
ethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate has a molecular weight of 392.25 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate is sourced from PubChem (CID 122522214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).