methyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate

C16H13BrN4O3 — CID 168694933

IUPACmethyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2c(C#N)cnn2-c2ccc(Br)cc2)C1
InChIInChI=1S/C16H13BrN4O3/c1-24-16(23)10-6-14(22)20(9-10)15-11(7-18)8-19-21(15)13-4-2-12(17)3-5-13/h2-5,8,10H,6,9H2,1H3
InChIKeyNAFDHBYAHLTSTA-UHFFFAOYSA-N
MW389.21 g/mol
LogP2.03
Rot. Bonds3

About methyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694933) has the molecular formula C16H13BrN4O3 and a molecular weight of 389.21 g/mol. Its IUPAC name is methyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168694933
Molecular FormulaC16H13BrN4O3
Molecular Weight389.21 g/mol
Exact Mass388.02
IUPAC Namemethyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2c(C#N)cnn2-c2ccc(Br)cc2)C1
InChIInChI=1S/C16H13BrN4O3/c1-24-16(23)10-6-14(22)20(9-10)15-11(7-18)8-19-21(15)13-4-2-12(17)3-5-13/h2-5,8,10H,6,9H2,1H3
InChIKeyNAFDHBYAHLTSTA-UHFFFAOYSA-N
XLogP2.03
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694787
1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile
CID 168708856
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694884
5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile
CID 168502484
methyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694996
methyl 5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidine-3-carboxylate
CID 168694036
methyl 1-(6-amino-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694752
methyl (3R)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 125424343
5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-(4-methylphenyl)pyrazole-4-carbonitrile
CID 168656714
methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693461
methyl 1-(6-fluoro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694749

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate (CID 168694933) is methyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2c(C#N)cnn2-c2ccc(Br)cc2)C1.
What is the InChIKey of methyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NAFDHBYAHLTSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O3/c1-24-16(23)10-6-14(22)20(9-10)15-11(7-18)8-19-21(15)13-4-2-12(17)3-5-13/h2-5,8,10H,6,9H2,1H3.
What are the key properties of methyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 389.21 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).