tert-butyl N-[4-(2,3-difluoro-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrazol-3-yl]carbamate

C24H27F2N3O4 — CID 166474087

IUPACtert-butyl N-[4-(2,3-difluoro-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrazol-3-yl]carbamate
SMILESCOCCn1cc(-c2ccc(OCc3ccccc3)c(F)c2F)c(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C24H27F2N3O4/c1-24(2,3)33-23(30)27-22-18(14-29(28-22)12-13-31-4)17-10-11-19(21(26)20(17)25)32-15-16-8-6-5-7-9-16/h5-11,14H,12-13,15H2,1-4H3,(H,27,28,30)
InChIKeyNEYOFAHAFLHDQN-UHFFFAOYSA-N
MW459.49 g/mol
LogP5.40
Rot. Bonds8

About tert-butyl N-[4-(2,3-difluoro-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrazol-3-yl]carbamate

tert-butyl N-[4-(2,3-difluoro-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrazol-3-yl]carbamate (PubChem CID 166474087) has the molecular formula C24H27F2N3O4 and a molecular weight of 459.49 g/mol. Its IUPAC name is tert-butyl N-[4-(2,3-difluoro-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,3-difluoro-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrazol-3-yl]carbamate
PubChem CID166474087
Molecular FormulaC24H27F2N3O4
Molecular Weight459.49 g/mol
Exact Mass459.20
IUPAC Nametert-butyl N-[4-(2,3-difluoro-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrazol-3-yl]carbamate
SMILESCOCCn1cc(-c2ccc(OCc3ccccc3)c(F)c2F)c(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C24H27F2N3O4/c1-24(2,3)33-23(30)27-22-18(14-29(28-22)12-13-31-4)17-10-11-19(21(26)20(17)25)32-15-16-8-6-5-7-9-16/h5-11,14H,12-13,15H2,1-4H3,(H,27,28,30)
InChIKeyNEYOFAHAFLHDQN-UHFFFAOYSA-N
XLogP5.40
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,3-difluoro-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,3-difluoro-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrazol-3-yl]carbamate (CID 166474087) is tert-butyl N-[4-(2,3-difluoro-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,3-difluoro-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,3-difluoro-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrazol-3-yl]carbamate is COCCn1cc(-c2ccc(OCc3ccccc3)c(F)c2F)c(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[4-(2,3-difluoro-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrazol-3-yl]carbamate?
The InChIKey is NEYOFAHAFLHDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O4/c1-24(2,3)33-23(30)27-22-18(14-29(28-22)12-13-31-4)17-10-11-19(21(26)20(17)25)32-15-16-8-6-5-7-9-16/h5-11,14H,12-13,15H2,1-4H3,(H,27,28,30).
What are the key properties of tert-butyl N-[4-(2,3-difluoro-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrazol-3-yl]carbamate?
tert-butyl N-[4-(2,3-difluoro-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrazol-3-yl]carbamate has a molecular weight of 459.49 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,3-difluoro-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrazol-3-yl]carbamate is sourced from PubChem (CID 166474087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).