ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

C22H22ClN3O3 — CID 38032998

IUPACethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N(C)Cc3ccc(Cl)cc3)cc2)c1C
InChIInChI=1S/C22H22ClN3O3/c1-4-29-22(28)20-13-24-26(15(20)2)19-11-7-17(8-12-19)21(27)25(3)14-16-5-9-18(23)10-6-16/h5-13H,4,14H2,1-3H3
InChIKeyPOPNKRWCXLXACE-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.28
Rot. Bonds6

About ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 38032998) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID38032998
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Nameethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N(C)Cc3ccc(Cl)cc3)cc2)c1C
InChIInChI=1S/C22H22ClN3O3/c1-4-29-22(28)20-13-24-26(15(20)2)19-11-7-17(8-12-19)21(27)25(3)14-16-5-9-18(23)10-6-16/h5-13H,4,14H2,1-3H3
InChIKeyPOPNKRWCXLXACE-UHFFFAOYSA-N
XLogP4.28
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-[benzyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31972366
ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31975222
ethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate
CID 51133376
ethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 38045600
ethyl 1-[4-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 97029295
ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 43070287
ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 83401193
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
1-(4-bromophenyl)-N-[(4-ethoxyphenyl)methyl]-N,5-dimethylpyrazole-4-carboxamide
CID 32655349
ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
ethyl 5-amino-1-[4-[butyl(methyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363324
ethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55650195

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (CID 38032998) is ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)N(C)Cc3ccc(Cl)cc3)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is POPNKRWCXLXACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-4-29-22(28)20-13-24-26(15(20)2)19-11-7-17(8-12-19)21(27)25(3)14-16-5-9-18(23)10-6-16/h5-13H,4,14H2,1-3H3.
What are the key properties of ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 38032998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).