ethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate

C23H24ClN3O4 — CID 15008453

IUPACethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(CNC(=O)c3c(Cl)c(CC)nn3C)cc2)cc1
InChIInChI=1S/C23H24ClN3O4/c1-4-19-20(24)21(27(3)26-19)22(28)25-14-15-6-10-17(11-7-15)31-18-12-8-16(9-13-18)23(29)30-5-2/h6-13H,4-5,14H2,1-3H3,(H,25,28)
InChIKeyMZJTUZSYERFKFR-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.53
Rot. Bonds8

About ethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate

ethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate (PubChem CID 15008453) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is ethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate
PubChem CID15008453
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Nameethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(CNC(=O)c3c(Cl)c(CC)nn3C)cc2)cc1
InChIInChI=1S/C23H24ClN3O4/c1-4-19-20(24)21(27(3)26-19)22(28)25-14-15-6-10-17(11-7-15)31-18-12-8-16(9-13-18)23(29)30-5-2/h6-13H,4-5,14H2,1-3H3,(H,25,28)
InChIKeyMZJTUZSYERFKFR-UHFFFAOYSA-N
XLogP4.53
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate with MolForge

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Related Compounds

4-chloro-3-ethyl-N-[(4-ethylphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 14460827
4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008416
4-chloro-N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 19996056
4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 14460836
4-chloro-3-ethyl-1-methyl-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrazole-5-carboxamide
CID 141476995
ethyl 4-[4-(aminomethyl)phenoxy]benzoate
CID 66585359
4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one
CID 158717413
ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate
CID 5093207
ethyl 4-[4-(2-ethoxy-2-oxoethyl)phenoxy]benzoate
CID 132581911
methyl 4-[(4-chloro-1-methyl-3-propylpyrazole-5-carbonyl)amino]benzoate
CID 850812
3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008422
N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24865554

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate?
The IUPAC name of ethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate (CID 15008453) is ethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate.
What is the SMILES notation for ethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate?
The canonical SMILES for ethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate is CCOC(=O)c1ccc(Oc2ccc(CNC(=O)c3c(Cl)c(CC)nn3C)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate?
The InChIKey is MZJTUZSYERFKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-4-19-20(24)21(27(3)26-19)22(28)25-14-15-6-10-17(11-7-15)31-18-12-8-16(9-13-18)23(29)30-5-2/h6-13H,4-5,14H2,1-3H3,(H,25,28).
What are the key properties of ethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate?
ethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate has a molecular weight of 441.92 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate is sourced from PubChem (CID 15008453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).