ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

C23H23N3O5 — CID 31975222

IUPACethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N(C)Cc3ccc4c(c3)OCO4)cc2)c1C
InChIInChI=1S/C23H23N3O5/c1-4-29-23(28)19-12-24-26(15(19)2)18-8-6-17(7-9-18)22(27)25(3)13-16-5-10-20-21(11-16)31-14-30-20/h5-12H,4,13-14H2,1-3H3
InChIKeyDCNDGGYMFMHGKX-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.36
Rot. Bonds6

About ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 31975222) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID31975222
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Nameethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N(C)Cc3ccc4c(c3)OCO4)cc2)c1C
InChIInChI=1S/C23H23N3O5/c1-4-29-23(28)19-12-24-26(15(19)2)18-8-6-17(7-9-18)22(27)25(3)13-16-5-10-20-21(11-16)31-14-30-20/h5-12H,4,13-14H2,1-3H3
InChIKeyDCNDGGYMFMHGKX-UHFFFAOYSA-N
XLogP3.36
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 38032998
ethyl 1-[4-[benzyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31972366
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
N-(1,3-benzodioxol-5-ylmethyl)-4-(methoxymethyl)-N-methylbenzamide
CID 30510128
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
CID 26071977
ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 43070287
4-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenoxy]benzamide
CID 56545342
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-4-(2-oxopiperidin-1-yl)benzamide
CID 18116240
2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid
CID 119179699

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (CID 31975222) is ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)N(C)Cc3ccc4c(c3)OCO4)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is DCNDGGYMFMHGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-4-29-23(28)19-12-24-26(15(19)2)18-8-6-17(7-9-18)22(27)25(3)13-16-5-10-20-21(11-16)31-14-30-20/h5-12H,4,13-14H2,1-3H3.
What are the key properties of ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 31975222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).