phenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate

C27H33N3O5 — CID 129390790

IUPACphenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate
SMILESCC(C)(C)c1cc(NC(=O)Oc2ccccc2)n(-c2cccc(OCCO[C@H]3CCCCO3)c2)n1
InChIInChI=1S/C27H33N3O5/c1-27(2,3)23-19-24(28-26(31)35-21-11-5-4-6-12-21)30(29-23)20-10-9-13-22(18-20)32-16-17-34-25-14-7-8-15-33-25/h4-6,9-13,18-19,25H,7-8,14-17H2,1-3H3,(H,28,31)/t25-/m0/s1
InChIKeyFCNRRSWLCBMOSO-VWLOTQADSA-N
MW479.58 g/mol
LogP5.70
Rot. Bonds8

About phenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate

phenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate (PubChem CID 129390790) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is phenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate
PubChem CID129390790
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Namephenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate
SMILESCC(C)(C)c1cc(NC(=O)Oc2ccccc2)n(-c2cccc(OCCO[C@H]3CCCCO3)c2)n1
InChIInChI=1S/C27H33N3O5/c1-27(2,3)23-19-24(28-26(31)35-21-11-5-4-6-12-21)30(29-23)20-10-9-13-22(18-20)32-16-17-34-25-14-7-8-15-33-25/h4-6,9-13,18-19,25H,7-8,14-17H2,1-3H3,(H,28,31)/t25-/m0/s1
InChIKeyFCNRRSWLCBMOSO-VWLOTQADSA-N
XLogP5.70
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate?
The IUPAC name of phenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate (CID 129390790) is phenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate.
What is the SMILES notation for phenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate?
The canonical SMILES for phenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate is CC(C)(C)c1cc(NC(=O)Oc2ccccc2)n(-c2cccc(OCCO[C@H]3CCCCO3)c2)n1.
What is the InChIKey of phenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate?
The InChIKey is FCNRRSWLCBMOSO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-27(2,3)23-19-24(28-26(31)35-21-11-5-4-6-12-21)30(29-23)20-10-9-13-22(18-20)32-16-17-34-25-14-7-8-15-33-25/h4-6,9-13,18-19,25H,7-8,14-17H2,1-3H3,(H,28,31)/t25-/m0/s1.
What are the key properties of phenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate?
phenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate has a molecular weight of 479.58 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate is sourced from PubChem (CID 129390790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).