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

C28H29N3O3 — CID 93013460

IUPACethyl 1-[4-[[(2S)-3-methylbutan-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)cc2)n1
InChIInChI=1S/C28H29N3O3/c1-5-34-28(33)25-17-26(23-11-10-20-8-6-7-9-22(20)16-23)31(30-25)24-14-12-21(13-15-24)27(32)29-19(4)18(2)3/h6-19H,5H2,1-4H3,(H,29,32)/t19-/m0/s1
InChIKeyYWWADZGHZIYWGW-IBGZPJMESA-N
MW455.56 g/mol
LogP5.64
Rot. Bonds7

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

ethyl 1-[4-[[(2S)-3-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate (PubChem CID 93013460) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is ethyl 1-[4-[[(2S)-3-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[(2S)-3-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
PubChem CID93013460
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Nameethyl 1-[4-[[(2S)-3-methylbutan-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)cc2)n1
InChIInChI=1S/C28H29N3O3/c1-5-34-28(33)25-17-26(23-11-10-20-8-6-7-9-22(20)16-23)31(30-25)24-14-12-21(13-15-24)27(32)29-19(4)18(2)3/h6-19H,5H2,1-4H3,(H,29,32)/t19-/m0/s1
InChIKeyYWWADZGHZIYWGW-IBGZPJMESA-N
XLogP5.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.64
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-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[(2S)-3-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate (CID 93013460) is ethyl 1-[4-[[(2S)-3-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[(2S)-3-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[(2S)-3-methylbutan-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)cc2)n1.
What is the InChIKey of ethyl 1-[4-[[(2S)-3-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
The InChIKey is YWWADZGHZIYWGW-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29N3O3/c1-5-34-28(33)25-17-26(23-11-10-20-8-6-7-9-22(20)16-23)31(30-25)24-14-12-21(13-15-24)27(32)29-19(4)18(2)3/h6-19H,5H2,1-4H3,(H,29,32)/t19-/m0/s1.
What are the key properties of ethyl 1-[4-[[(2S)-3-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
ethyl 1-[4-[[(2S)-3-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 5.64, 7 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-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 93013460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).