ethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate

C20H23N5O4 — CID 75436799

IUPACethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cn1C
InChIInChI=1S/C20H23N5O4/c1-5-29-19(27)16-11-14(12-23(16)3)21-20(28)22-17-13(2)24(4)25(18(17)26)15-9-7-6-8-10-15/h6-12H,5H2,1-4H3,(H2,21,22,28)
InChIKeySCZDKVOUPZSIHR-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.64
Rot. Bonds5

About ethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate

ethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate (PubChem CID 75436799) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is ethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate
PubChem CID75436799
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Nameethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cn1C
InChIInChI=1S/C20H23N5O4/c1-5-29-19(27)16-11-14(12-23(16)3)21-20(28)22-17-13(2)24(4)25(18(17)26)15-9-7-6-8-10-15/h6-12H,5H2,1-4H3,(H2,21,22,28)
InChIKeySCZDKVOUPZSIHR-UHFFFAOYSA-N
XLogP2.64
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate (CID 75436799) is ethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cn1C.
What is the InChIKey of ethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate?
The InChIKey is SCZDKVOUPZSIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-5-29-19(27)16-11-14(12-23(16)3)21-20(28)22-17-13(2)24(4)25(18(17)26)15-9-7-6-8-10-15/h6-12H,5H2,1-4H3,(H2,21,22,28).
What are the key properties of ethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate?
ethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate has a molecular weight of 397.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 75436799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).