ethyl 5-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H20Cl2N4O3 — CID 16567982

IUPACethyl 5-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C20H20Cl2N4O3/c1-4-29-20(28)17-11(2)18(24-12(17)3)19(27)25-16-7-8-23-26(16)10-13-5-6-14(21)9-15(13)22/h5-9,24H,4,10H2,1-3H3,(H,25,27)
InChIKeyLVCYXQNHOKABTQ-UHFFFAOYSA-N
MW435.31 g/mol
LogP4.61
Rot. Bonds6

About ethyl 5-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 16567982) has the molecular formula C20H20Cl2N4O3 and a molecular weight of 435.31 g/mol. Its IUPAC name is ethyl 5-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID16567982
Molecular FormulaC20H20Cl2N4O3
Molecular Weight435.31 g/mol
Exact Mass434.09
IUPAC Nameethyl 5-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C20H20Cl2N4O3/c1-4-29-20(28)17-11(2)18(24-12(17)3)19(27)25-16-7-8-23-26(16)10-13-5-6-14(21)9-15(13)22/h5-9,24H,4,10H2,1-3H3,(H,25,27)
InChIKeyLVCYXQNHOKABTQ-UHFFFAOYSA-N
XLogP4.61
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-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-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 16567982) is ethyl 5-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)c1C.
What is the InChIKey of ethyl 5-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LVCYXQNHOKABTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O3/c1-4-29-20(28)17-11(2)18(24-12(17)3)19(27)25-16-7-8-23-26(16)10-13-5-6-14(21)9-15(13)22/h5-9,24H,4,10H2,1-3H3,(H,25,27).
What are the key properties of ethyl 5-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 435.31 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 16567982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).