1-[3-(2-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea

C30H33N7OS2 — CID 56834367

IUPAC1-[3-(2-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
SMILESCSC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(C(C)C)n3c2)n(-c2ccccc2)n1
InChIInChI=1S/C30H33N7OS2/c1-20(2)28-34-33-26-16-15-23(19-36(26)28)40-24-14-10-9-11-21(24)18-31-29(38)32-27-17-25(30(3,4)39-5)35-37(27)22-12-7-6-8-13-22/h6-17,19-20H,18H2,1-5H3,(H2,31,32,38)
InChIKeyFOPOWTXQUMTCJK-UHFFFAOYSA-N
MW571.78 g/mol
LogP7.11
Rot. Bonds9

About 1-[3-(2-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea

1-[3-(2-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (PubChem CID 56834367) has the molecular formula C30H33N7OS2 and a molecular weight of 571.78 g/mol. Its IUPAC name is 1-[3-(2-methylsulfanylpropan-2-yl)-1-phenylpyrazol-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-(2-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
PubChem CID56834367
Molecular FormulaC30H33N7OS2
Molecular Weight571.78 g/mol
Exact Mass571.22
IUPAC Name1-[3-(2-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
SMILESCSC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(C(C)C)n3c2)n(-c2ccccc2)n1
InChIInChI=1S/C30H33N7OS2/c1-20(2)28-34-33-26-16-15-23(19-36(26)28)40-24-14-10-9-11-21(24)18-31-29(38)32-27-17-25(30(3,4)39-5)35-37(27)22-12-7-6-8-13-22/h6-17,19-20H,18H2,1-5H3,(H2,31,32,38)
InChIKeyFOPOWTXQUMTCJK-UHFFFAOYSA-N
XLogP7.11
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.78
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylsulfanylpropan-2-yl)-1-phenylpyrazol-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-(2-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (CID 56834367) is 1-[3-(2-methylsulfanylpropan-2-yl)-1-phenylpyrazol-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-(2-methylsulfanylpropan-2-yl)-1-phenylpyrazol-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-(2-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea is CSC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(C(C)C)n3c2)n(-c2ccccc2)n1.
What is the InChIKey of 1-[3-(2-methylsulfanylpropan-2-yl)-1-phenylpyrazol-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 FOPOWTXQUMTCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7OS2/c1-20(2)28-34-33-26-16-15-23(19-36(26)28)40-24-14-10-9-11-21(24)18-31-29(38)32-27-17-25(30(3,4)39-5)35-37(27)22-12-7-6-8-13-22/h6-17,19-20H,18H2,1-5H3,(H2,31,32,38).
What are the key properties of 1-[3-(2-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
1-[3-(2-methylsulfanylpropan-2-yl)-1-phenylpyrazol-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 571.78 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylsulfanylpropan-2-yl)-1-phenylpyrazol-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 56834367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).