ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate

C29H31N3O3 — CID 92820089

IUPACethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)n(-c2ccc(C(=O)N[C@@H](C)C(C)(C)C)cc2)n1
InChIInChI=1S/C29H31N3O3/c1-6-35-28(34)25-18-26(23-12-11-20-9-7-8-10-22(20)17-23)32(31-25)24-15-13-21(14-16-24)27(33)30-19(2)29(3,4)5/h7-19H,6H2,1-5H3,(H,30,33)/t19-/m0/s1
InChIKeyRPHWDHYQAAHLMG-IBGZPJMESA-N
MW469.59 g/mol
LogP6.03
Rot. Bonds6

About ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate

ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate (PubChem CID 92820089) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
PubChem CID92820089
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Nameethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)n(-c2ccc(C(=O)N[C@@H](C)C(C)(C)C)cc2)n1
InChIInChI=1S/C29H31N3O3/c1-6-35-28(34)25-18-26(23-12-11-20-9-7-8-10-22(20)17-23)32(31-25)24-15-13-21(14-16-24)27(33)30-19(2)29(3,4)5/h7-19H,6H2,1-5H3,(H,30,33)/t19-/m0/s1
InChIKeyRPHWDHYQAAHLMG-IBGZPJMESA-N
XLogP6.03
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate (CID 92820089) is ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc3ccccc3c2)n(-c2ccc(C(=O)N[C@@H](C)C(C)(C)C)cc2)n1.
What is the InChIKey of ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
The InChIKey is RPHWDHYQAAHLMG-IBGZPJMESA-N. The full InChI is InChI=1S/C29H31N3O3/c1-6-35-28(34)25-18-26(23-12-11-20-9-7-8-10-22(20)17-23)32(31-25)24-15-13-21(14-16-24)27(33)30-19(2)29(3,4)5/h7-19H,6H2,1-5H3,(H,30,33)/t19-/m0/s1.
What are the key properties of ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 92820089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).