ethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate

C21H23N5O3 — CID 166349087

IUPACethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC)nc1NC(=O)NCc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C21H23N5O3/c1-3-26-14-18(20(27)29-4-2)19(25-26)24-21(28)23-13-15-5-7-16(8-6-15)17-9-11-22-12-10-17/h5-12,14H,3-4,13H2,1-2H3,(H2,23,24,25,28)
InChIKeyRTGVLQUEBXGAPP-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.46
Rot. Bonds7

About ethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate

ethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate (PubChem CID 166349087) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is ethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate
PubChem CID166349087
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Nameethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC)nc1NC(=O)NCc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C21H23N5O3/c1-3-26-14-18(20(27)29-4-2)19(25-26)24-21(28)23-13-15-5-7-16(8-6-15)17-9-11-22-12-10-17/h5-12,14H,3-4,13H2,1-2H3,(H2,23,24,25,28)
InChIKeyRTGVLQUEBXGAPP-UHFFFAOYSA-N
XLogP3.46
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate
CID 108892768
ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate
CID 22101111
ethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate
CID 22101197
ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate
CID 22101122
ethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate
CID 22101144
ethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate
CID 22101177
ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108977072
4-amino-1-ethyl-N-[(4-ethylphenyl)methyl]pyrazole-3-carboxamide
CID 106899160
ethyl 3-acetamido-1-methylpyrazole-4-carboxylate
CID 11572025
ethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 142402015
1-ethyl-N-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 4157405
ethyl 3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzoate;methanol
CID 142337828

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate (CID 166349087) is ethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate is CCOC(=O)c1cn(CC)nc1NC(=O)NCc1ccc(-c2ccncc2)cc1.
What is the InChIKey of ethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate?
The InChIKey is RTGVLQUEBXGAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-3-26-14-18(20(27)29-4-2)19(25-26)24-21(28)23-13-15-5-7-16(8-6-15)17-9-11-22-12-10-17/h5-12,14H,3-4,13H2,1-2H3,(H2,23,24,25,28).
What are the key properties of ethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate?
ethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate has a molecular weight of 393.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate is sourced from PubChem (CID 166349087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).