tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate

C28H28N4O4 — CID 139434985

IUPACtert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nccc1-c1cccc(NC(=O)Nc2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C28H28N4O4/c1-28(2,3)36-27(34)32-25(15-16-29-32)21-11-7-12-22(17-21)30-26(33)31-23-13-8-14-24(18-23)35-19-20-9-5-4-6-10-20/h4-18H,19H2,1-3H3,(H2,30,31,33)
InChIKeyMXQKAHJRNVKIAK-UHFFFAOYSA-N
MW484.56 g/mol
LogP6.56
Rot. Bonds6

About tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate

tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate (PubChem CID 139434985) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate
PubChem CID139434985
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Nametert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nccc1-c1cccc(NC(=O)Nc2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C28H28N4O4/c1-28(2,3)36-27(34)32-25(15-16-29-32)21-11-7-12-22(17-21)30-26(33)31-23-13-8-14-24(18-23)35-19-20-9-5-4-6-10-20/h4-18H,19H2,1-3H3,(H2,30,31,33)
InChIKeyMXQKAHJRNVKIAK-UHFFFAOYSA-N
XLogP6.56
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate (CID 139434985) is tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nccc1-c1cccc(NC(=O)Nc2cccc(OCc3ccccc3)c2)c1.
What is the InChIKey of tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate?
The InChIKey is MXQKAHJRNVKIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-28(2,3)36-27(34)32-25(15-16-29-32)21-11-7-12-22(17-21)30-26(33)31-23-13-8-14-24(18-23)35-19-20-9-5-4-6-10-20/h4-18H,19H2,1-3H3,(H2,30,31,33).
What are the key properties of tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate?
tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 139434985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).