1-[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea

C30H33N7O2S — CID 56834473

IUPAC1-[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
SMILESCC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(O)c3)cn12
InChIInChI=1S/C30H33N7O2S/c1-19(2)28-34-33-26-14-13-23(18-36(26)28)40-24-12-7-6-9-20(24)17-31-29(39)32-27-16-25(30(3,4)5)35-37(27)21-10-8-11-22(38)15-21/h6-16,18-19,38H,17H2,1-5H3,(H2,31,32,39)
InChIKeyMMSYODFZELFWFC-UHFFFAOYSA-N
MW555.71 g/mol
LogP6.51
Rot. Bonds7

About 1-[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea

1-[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (PubChem CID 56834473) has the molecular formula C30H33N7O2S and a molecular weight of 555.71 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
PubChem CID56834473
Molecular FormulaC30H33N7O2S
Molecular Weight555.71 g/mol
Exact Mass555.24
IUPAC Name1-[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
SMILESCC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(O)c3)cn12
InChIInChI=1S/C30H33N7O2S/c1-19(2)28-34-33-26-14-13-23(18-36(26)28)40-24-12-7-6-9-20(24)17-31-29(39)32-27-16-25(30(3,4)5)35-37(27)21-10-8-11-22(38)15-21/h6-16,18-19,38H,17H2,1-5H3,(H2,31,32,39)
InChIKeyMMSYODFZELFWFC-UHFFFAOYSA-N
XLogP6.51
TPSA109.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (CID 56834473) is 1-[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea is CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(O)c3)cn12.
What is the InChIKey of 1-[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
The InChIKey is MMSYODFZELFWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2S/c1-19(2)28-34-33-26-14-13-23(18-36(26)28)40-24-12-7-6-9-20(24)17-31-29(39)32-27-16-25(30(3,4)5)35-37(27)21-10-8-11-22(38)15-21/h6-16,18-19,38H,17H2,1-5H3,(H2,31,32,39).
What are the key properties of 1-[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
1-[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea has a molecular weight of 555.71 g/mol, XLogP of 6.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea is sourced from PubChem (CID 56834473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).