tert-butyl N-cyclopropyl-N-[[4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]carbamate

C32H36N4O4 — CID 59989220

IUPACtert-butyl N-cyclopropyl-N-[[4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]carbamate
SMILESCOc1ccc(-c2ccc(-c3cc(Nc4ccc(CN(C(=O)OC(C)(C)C)C5CC5)cc4)n[nH]3)cc2)c(OC)c1
InChIInChI=1S/C32H36N4O4/c1-32(2,3)40-31(37)36(25-14-15-25)20-21-6-12-24(13-7-21)33-30-19-28(34-35-30)23-10-8-22(9-11-23)27-17-16-26(38-4)18-29(27)39-5/h6-13,16-19,25H,14-15,20H2,1-5H3,(H2,33,34,35)
InChIKeyWSOBXWFILPOFPX-UHFFFAOYSA-N
MW540.66 g/mol
LogP7.40
Rot. Bonds9

About tert-butyl N-cyclopropyl-N-[[4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]carbamate

tert-butyl N-cyclopropyl-N-[[4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]carbamate (PubChem CID 59989220) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[[4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[[4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]carbamate
PubChem CID59989220
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Nametert-butyl N-cyclopropyl-N-[[4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]carbamate
SMILESCOc1ccc(-c2ccc(-c3cc(Nc4ccc(CN(C(=O)OC(C)(C)C)C5CC5)cc4)n[nH]3)cc2)c(OC)c1
InChIInChI=1S/C32H36N4O4/c1-32(2,3)40-31(37)36(25-14-15-25)20-21-6-12-24(13-7-21)33-30-19-28(34-35-30)23-10-8-22(9-11-23)27-17-16-26(38-4)18-29(27)39-5/h6-13,16-19,25H,14-15,20H2,1-5H3,(H2,33,34,35)
InChIKeyWSOBXWFILPOFPX-UHFFFAOYSA-N
XLogP7.40
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[[4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[[4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]carbamate (CID 59989220) is tert-butyl N-cyclopropyl-N-[[4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[[4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[[4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]carbamate is COc1ccc(-c2ccc(-c3cc(Nc4ccc(CN(C(=O)OC(C)(C)C)C5CC5)cc4)n[nH]3)cc2)c(OC)c1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[[4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]carbamate?
The InChIKey is WSOBXWFILPOFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-32(2,3)40-31(37)36(25-14-15-25)20-21-6-12-24(13-7-21)33-30-19-28(34-35-30)23-10-8-22(9-11-23)27-17-16-26(38-4)18-29(27)39-5/h6-13,16-19,25H,14-15,20H2,1-5H3,(H2,33,34,35).
What are the key properties of tert-butyl N-cyclopropyl-N-[[4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]carbamate?
tert-butyl N-cyclopropyl-N-[[4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]carbamate has a molecular weight of 540.66 g/mol, XLogP of 7.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[[4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 59989220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).