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

C21H25N5O4 — CID 1264627

IUPACethyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C
InChIInChI=1S/C21H25N5O4/c1-6-30-20(28)16-12(2)18(22-13(16)3)24-21(29)23-17-14(4)25(5)26(19(17)27)15-10-8-7-9-11-15/h7-11,22H,6H2,1-5H3,(H2,23,24,29)
InChIKeyWBDNSVSICRZPCT-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.25
Rot. Bonds5

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

ethyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 1264627) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID1264627
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nameethyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C
InChIInChI=1S/C21H25N5O4/c1-6-30-20(28)16-12(2)18(22-13(16)3)24-21(29)23-17-14(4)25(5)26(19(17)27)15-10-8-7-9-11-15/h7-11,22H,6H2,1-5H3,(H2,23,24,29)
InChIKeyWBDNSVSICRZPCT-UHFFFAOYSA-N
XLogP3.25
TPSA110.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 1264627) is ethyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C.
What is the InChIKey of ethyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is WBDNSVSICRZPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-6-30-20(28)16-12(2)18(22-13(16)3)24-21(29)23-17-14(4)25(5)26(19(17)27)15-10-8-7-9-11-15/h7-11,22H,6H2,1-5H3,(H2,23,24,29).
What are the key properties of ethyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 1264627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).