ethyl 1-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate

C30H29N3O3 — CID 24719997

IUPACethyl 1-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1
InChIInChI=1S/C30H29N3O3/c1-4-36-30(35)27-18-28(24-10-9-19(2)20(3)15-24)33(32-27)26-13-11-21(12-14-26)29(34)31-25-16-22-7-5-6-8-23(22)17-25/h5-15,18,25H,4,16-17H2,1-3H3,(H,31,34)
InChIKeyVGRSRERPJGJIQN-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.23
Rot. Bonds6

About ethyl 1-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate

ethyl 1-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate (PubChem CID 24719997) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is ethyl 1-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate
PubChem CID24719997
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Nameethyl 1-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1
InChIInChI=1S/C30H29N3O3/c1-4-36-30(35)27-18-28(24-10-9-19(2)20(3)15-24)33(32-27)26-13-11-21(12-14-26)29(34)31-25-16-22-7-5-6-8-23(22)17-25/h5-15,18,25H,4,16-17H2,1-3H3,(H,31,34)
InChIKeyVGRSRERPJGJIQN-UHFFFAOYSA-N
XLogP5.23
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate (CID 24719997) is ethyl 1-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1.
What is the InChIKey of ethyl 1-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate?
The InChIKey is VGRSRERPJGJIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-4-36-30(35)27-18-28(24-10-9-19(2)20(3)15-24)33(32-27)26-13-11-21(12-14-26)29(34)31-25-16-22-7-5-6-8-23(22)17-25/h5-15,18,25H,4,16-17H2,1-3H3,(H,31,34).
What are the key properties of ethyl 1-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate?
ethyl 1-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 24719997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).