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

C31H33N3O3 — CID 92820206

IUPACethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2)n1
InChIInChI=1S/C31H33N3O3/c1-5-37-31(36)28-20-29(26-14-11-21(2)22(3)19-26)34(33-28)27-17-15-25(16-18-27)30(35)32-23(4)12-13-24-9-7-6-8-10-24/h6-11,14-20,23H,5,12-13H2,1-4H3,(H,32,35)/t23-/m0/s1
InChIKeyKFEGINACYYCDRF-QHCPKHFHSA-N
MW495.62 g/mol
LogP6.08
Rot. Bonds9

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

ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate (PubChem CID 92820206) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
PubChem CID92820206
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Nameethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2)n1
InChIInChI=1S/C31H33N3O3/c1-5-37-31(36)28-20-29(26-14-11-21(2)22(3)19-26)34(33-28)27-17-15-25(16-18-27)30(35)32-23(4)12-13-24-9-7-6-8-10-24/h6-11,14-20,23H,5,12-13H2,1-4H3,(H,32,35)/t23-/m0/s1
InChIKeyKFEGINACYYCDRF-QHCPKHFHSA-N
XLogP6.08
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate (CID 92820206) is ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2)n1.
What is the InChIKey of ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate?
The InChIKey is KFEGINACYYCDRF-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-5-37-31(36)28-20-29(26-14-11-21(2)22(3)19-26)34(33-28)27-17-15-25(16-18-27)30(35)32-23(4)12-13-24-9-7-6-8-10-24/h6-11,14-20,23H,5,12-13H2,1-4H3,(H,32,35)/t23-/m0/s1.
What are the key properties of ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate?
ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 92820206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).