ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate

C28H35N3O4 — CID 92771961

IUPACethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCCC[C@H](CC)CNC(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C28H35N3O4/c1-5-8-10-20(6-2)19-29-27(32)21-13-15-23(16-14-21)31-26(18-25(30-31)28(33)35-7-3)22-11-9-12-24(17-22)34-4/h9,11-18,20H,5-8,10,19H2,1-4H3,(H,29,32)/t20-/m0/s1
InChIKeyNPIVJKRLTHUJCJ-FQEVSTJZSA-N
MW477.61 g/mol
LogP5.67
Rot. Bonds12

About ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate

ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate (PubChem CID 92771961) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate
PubChem CID92771961
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Nameethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCCC[C@H](CC)CNC(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C28H35N3O4/c1-5-8-10-20(6-2)19-29-27(32)21-13-15-23(16-14-21)31-26(18-25(30-31)28(33)35-7-3)22-11-9-12-24(17-22)34-4/h9,11-18,20H,5-8,10,19H2,1-4H3,(H,29,32)/t20-/m0/s1
InChIKeyNPIVJKRLTHUJCJ-FQEVSTJZSA-N
XLogP5.67
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate (CID 92771961) is ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate is CCCC[C@H](CC)CNC(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2cccc(OC)c2)cc1.
What is the InChIKey of ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is NPIVJKRLTHUJCJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-5-8-10-20(6-2)19-29-27(32)21-13-15-23(16-14-21)31-26(18-25(30-31)28(33)35-7-3)22-11-9-12-24(17-22)34-4/h9,11-18,20H,5-8,10,19H2,1-4H3,(H,29,32)/t20-/m0/s1.
What are the key properties of ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate?
ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[(2S)-2-ethylhexyl]carbamoyl]phenyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 92771961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).