ethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H25FN4O3 — CID 55578666

IUPACethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NC(C)c2cnn(-c3ccc(F)cc3)c2C)c1C
InChIInChI=1S/C22H25FN4O3/c1-6-30-22(29)19-12(2)20(25-14(19)4)21(28)26-13(3)18-11-24-27(15(18)5)17-9-7-16(23)8-10-17/h7-11,13,25H,6H2,1-5H3,(H,26,28)
InChIKeyGZNLWCBWVLKOJQ-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.93
Rot. Bonds6

About ethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55578666) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55578666
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Nameethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NC(C)c2cnn(-c3ccc(F)cc3)c2C)c1C
InChIInChI=1S/C22H25FN4O3/c1-6-30-22(29)19-12(2)20(25-14(19)4)21(28)26-13(3)18-11-24-27(15(18)5)17-9-7-16(23)8-10-17/h7-11,13,25H,6H2,1-5H3,(H,26,28)
InChIKeyGZNLWCBWVLKOJQ-UHFFFAOYSA-N
XLogP3.93
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2,4-dimethyl-5-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 25385672
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-(trifluoromethoxy)benzamide
CID 55592880
(2S)-N-[2-[[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 52523483
(2S)-N-[2-[[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 52523485
ethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18228201
4-(carbamoylamino)-N-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]benzamide
CID 51938669
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
6-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]pyridine-3-carboxamide
CID 134034869
N-ethyl-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 61273138
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-nitrofuran-2-carboxamide
CID 47024710
4-(2-amino-2-oxoethoxy)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-methoxybenzamide
CID 55617179
2-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]pyridine-4-carboxamide
CID 55592587

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55578666) is ethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)NC(C)c2cnn(-c3ccc(F)cc3)c2C)c1C.
What is the InChIKey of ethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is GZNLWCBWVLKOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-6-30-22(29)19-12(2)20(25-14(19)4)21(28)26-13(3)18-11-24-27(15(18)5)17-9-7-16(23)8-10-17/h7-11,13,25H,6H2,1-5H3,(H,26,28).
What are the key properties of ethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55578666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).