ethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate

C27H33N3O3 — CID 92768930

IUPACethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(-c2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2)n1
InChIInChI=1S/C27H33N3O3/c1-6-33-26(32)23-18-24(27(3,4)5)30(29-23)22-16-14-21(15-17-22)25(31)28-19(2)12-13-20-10-8-7-9-11-20/h7-11,14-19H,6,12-13H2,1-5H3,(H,28,31)/t19-/m0/s1
InChIKeyIZJGNJUZUMROJS-IBGZPJMESA-N
MW447.58 g/mol
LogP5.10
Rot. Bonds8

About ethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate

ethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate (PubChem CID 92768930) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
PubChem CID92768930
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Nameethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(-c2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2)n1
InChIInChI=1S/C27H33N3O3/c1-6-33-26(32)23-18-24(27(3,4)5)30(29-23)22-16-14-21(15-17-22)25(31)28-19(2)12-13-20-10-8-7-9-11-20/h7-11,14-19H,6,12-13H2,1-5H3,(H,28,31)/t19-/m0/s1
InChIKeyIZJGNJUZUMROJS-IBGZPJMESA-N
XLogP5.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate (CID 92768930) is ethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C(C)(C)C)n(-c2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2)n1.
What is the InChIKey of ethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate?
The InChIKey is IZJGNJUZUMROJS-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33N3O3/c1-6-33-26(32)23-18-24(27(3,4)5)30(29-23)22-16-14-21(15-17-22)25(31)28-19(2)12-13-20-10-8-7-9-11-20/h7-11,14-19H,6,12-13H2,1-5H3,(H,28,31)/t19-/m0/s1.
What are the key properties of ethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate?
ethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 92768930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).