ethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate

C19H16BrN3O3 — CID 66557736

IUPACethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)n[nH]c1-c1ccccc1
InChIInChI=1S/C19H16BrN3O3/c1-2-26-19(25)15-16(12-6-4-3-5-7-12)22-23-17(15)21-18(24)13-8-10-14(20)11-9-13/h3-11H,2H2,1H3,(H2,21,22,23,24)
InChIKeySJKXCTRYRVXKHZ-UHFFFAOYSA-N
MW414.26 g/mol
LogP4.27
Rot. Bonds5

About ethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate

ethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate (PubChem CID 66557736) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is ethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate
PubChem CID66557736
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Nameethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)n[nH]c1-c1ccccc1
InChIInChI=1S/C19H16BrN3O3/c1-2-26-19(25)15-16(12-6-4-3-5-7-12)22-23-17(15)21-18(24)13-8-10-14(20)11-9-13/h3-11H,2H2,1H3,(H2,21,22,23,24)
InChIKeySJKXCTRYRVXKHZ-UHFFFAOYSA-N
XLogP4.27
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate
CID 139219803
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CID 1035315
4-bromo-N-[4-(3,4-diethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzamide
CID 53206436
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CID 110467081
4-bromo-N-(5-phenyl-1H-pyrazol-3-yl)benzamide
CID 5330996
ethyl 2-benzamido-4,5-diphenylfuran-3-carboxylate
CID 126122147
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1221975
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
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4-bromo-N-(2-phenyl-1H-indol-3-yl)benzamide
CID 12026254
diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
CID 11525344
ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7905644

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate (CID 66557736) is ethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)n[nH]c1-c1ccccc1.
What is the InChIKey of ethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate?
The InChIKey is SJKXCTRYRVXKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c1-2-26-19(25)15-16(12-6-4-3-5-7-12)22-23-17(15)21-18(24)13-8-10-14(20)11-9-13/h3-11H,2H2,1H3,(H2,21,22,23,24).
What are the key properties of ethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate?
ethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate has a molecular weight of 414.26 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 66557736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).