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

C23H28N4O3 — CID 25385672

IUPACethyl 2,4-dimethyl-5-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)c2cnn(-c3ccccc3C)c2C)c1C
InChIInChI=1S/C23H28N4O3/c1-7-30-23(29)20-14(3)21(25-16(20)5)22(28)26-15(4)18-12-24-27(17(18)6)19-11-9-8-10-13(19)2/h8-12,15,25H,7H2,1-6H3,(H,26,28)/t15-/m0/s1
InChIKeySQCLBRULDWNGON-HNNXBMFYSA-N
MW408.50 g/mol
LogP4.10
Rot. Bonds6

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

ethyl 2,4-dimethyl-5-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 25385672) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID25385672
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Nameethyl 2,4-dimethyl-5-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)c2cnn(-c3ccccc3C)c2C)c1C
InChIInChI=1S/C23H28N4O3/c1-7-30-23(29)20-14(3)21(25-16(20)5)22(28)26-15(4)18-12-24-27(17(18)6)19-11-9-8-10-13(19)2/h8-12,15,25H,7H2,1-6H3,(H,26,28)/t15-/m0/s1
InChIKeySQCLBRULDWNGON-HNNXBMFYSA-N
XLogP4.10
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2,4-dimethyl-5-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55578666
ethyl 2-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoylamino]acetate
CID 42194625
methyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate
CID 45222272
1-ethyl-N-[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 42591847
1-ethyl-N-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 45191349
2-methoxy-N-[(1R)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]pyrimidine-5-carboxamide
CID 97153776
N-[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-2-methylsulfanylacetamide
CID 26332266
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
1,3-dimethyl-N-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-2,6-dioxopyrimidine-4-carboxamide
CID 45223694
N-[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-2-pyridin-3-ylacetamide
CID 25280345
ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate
CID 959524
ethyl 2,4-dimethyl-5-[(2-propan-2-ylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17445476

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 25385672) is ethyl 2,4-dimethyl-5-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)c2cnn(-c3ccccc3C)c2C)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is SQCLBRULDWNGON-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-7-30-23(29)20-14(3)21(25-16(20)5)22(28)26-15(4)18-12-24-27(17(18)6)19-11-9-8-10-13(19)2/h8-12,15,25H,7H2,1-6H3,(H,26,28)/t15-/m0/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 25385672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).