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

C16H16BrN3O3 — CID 122522189

IUPACethyl 1-(3-bromophenyl)-4-(cyclopropanecarbonylamino)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)cc1NC(=O)C1CC1
InChIInChI=1S/C16H16BrN3O3/c1-2-23-16(22)14-13(18-15(21)10-6-7-10)9-20(19-14)12-5-3-4-11(17)8-12/h3-5,8-10H,2,6-7H2,1H3,(H,18,21)
InChIKeyVOCQDHMLBIQWSF-UHFFFAOYSA-N
MW378.23 g/mol
LogP3.16
Rot. Bonds5

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

ethyl 1-(3-bromophenyl)-4-(cyclopropanecarbonylamino)pyrazole-3-carboxylate (PubChem CID 122522189) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-4-(cyclopropanecarbonylamino)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-4-(cyclopropanecarbonylamino)pyrazole-3-carboxylate
PubChem CID122522189
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Nameethyl 1-(3-bromophenyl)-4-(cyclopropanecarbonylamino)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)cc1NC(=O)C1CC1
InChIInChI=1S/C16H16BrN3O3/c1-2-23-16(22)14-13(18-15(21)10-6-7-10)9-20(19-14)12-5-3-4-11(17)8-12/h3-5,8-10H,2,6-7H2,1H3,(H,18,21)
InChIKeyVOCQDHMLBIQWSF-UHFFFAOYSA-N
XLogP3.16
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate
CID 122522214
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CID 122522230
ethyl 1-(3-bromophenyl)-4-[(2-fluorocyclopropyl)amino]pyrazole-3-carboxylate
CID 122508760
ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
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ethyl 4-(cyclopropanecarbonylamino)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839249
ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate
CID 122522198
1-(3-bromophenyl)-4-(carbamoylamino)pyrazole-3-carboxamide
CID 11313329
ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 162639245
ethyl 4-bromo-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 162639246
ethyl 4-cyclopropyl-1-phenylpyrazole-3-carboxylate
CID 22267745
ethyl 4-[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate
CID 55868831
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CID 7386784

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-4-(cyclopropanecarbonylamino)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-4-(cyclopropanecarbonylamino)pyrazole-3-carboxylate (CID 122522189) is ethyl 1-(3-bromophenyl)-4-(cyclopropanecarbonylamino)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-4-(cyclopropanecarbonylamino)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-4-(cyclopropanecarbonylamino)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2)cc1NC(=O)C1CC1.
What is the InChIKey of ethyl 1-(3-bromophenyl)-4-(cyclopropanecarbonylamino)pyrazole-3-carboxylate?
The InChIKey is VOCQDHMLBIQWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-2-23-16(22)14-13(18-15(21)10-6-7-10)9-20(19-14)12-5-3-4-11(17)8-12/h3-5,8-10H,2,6-7H2,1H3,(H,18,21).
What are the key properties of ethyl 1-(3-bromophenyl)-4-(cyclopropanecarbonylamino)pyrazole-3-carboxylate?
ethyl 1-(3-bromophenyl)-4-(cyclopropanecarbonylamino)pyrazole-3-carboxylate has a molecular weight of 378.23 g/mol, XLogP of 3.16, 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-(cyclopropanecarbonylamino)pyrazole-3-carboxylate is sourced from PubChem (CID 122522189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).