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

C37H39N7O2S2 — CID 69061216

IUPAC1-[3-(2-methylsulfanylpropan-2-yl)-1-(2-phenylmethoxyphenyl)pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
SMILESCSC(C)(C)c1cc(N(Cc2ccccc2Sc2ccc3nnc(C(C)C)n3c2)C(N)=O)n(-c2ccccc2OCc2ccccc2)n1
InChIInChI=1S/C37H39N7O2S2/c1-25(2)35-40-39-33-20-19-28(23-42(33)35)48-31-18-12-9-15-27(31)22-43(36(38)45)34-21-32(37(3,4)47-5)41-44(34)29-16-10-11-17-30(29)46-24-26-13-7-6-8-14-26/h6-21,23,25H,22,24H2,1-5H3,(H2,38,45)
InChIKeyCISXGEQKPNSNDP-UHFFFAOYSA-N
MW677.90 g/mol
LogP8.45
Rot. Bonds12

About 1-[3-(2-methylsulfanylpropan-2-yl)-1-(2-phenylmethoxyphenyl)pyrazol-5-yl]-1-[[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-(2-phenylmethoxyphenyl)pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (PubChem CID 69061216) has the molecular formula C37H39N7O2S2 and a molecular weight of 677.90 g/mol. Its IUPAC name is 1-[3-(2-methylsulfanylpropan-2-yl)-1-(2-phenylmethoxyphenyl)pyrazol-5-yl]-1-[[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-(2-phenylmethoxyphenyl)pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
PubChem CID69061216
Molecular FormulaC37H39N7O2S2
Molecular Weight677.90 g/mol
Exact Mass677.26
IUPAC Name1-[3-(2-methylsulfanylpropan-2-yl)-1-(2-phenylmethoxyphenyl)pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
SMILESCSC(C)(C)c1cc(N(Cc2ccccc2Sc2ccc3nnc(C(C)C)n3c2)C(N)=O)n(-c2ccccc2OCc2ccccc2)n1
InChIInChI=1S/C37H39N7O2S2/c1-25(2)35-40-39-33-20-19-28(23-42(33)35)48-31-18-12-9-15-27(31)22-43(36(38)45)34-21-32(37(3,4)47-5)41-44(34)29-16-10-11-17-30(29)46-24-26-13-7-6-8-14-26/h6-21,23,25H,22,24H2,1-5H3,(H2,38,45)
InChIKeyCISXGEQKPNSNDP-UHFFFAOYSA-N
XLogP8.45
TPSA103.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.90
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-(2-methylsulfanylpropan-2-yl)-1-(2-phenylmethoxyphenyl)pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[1-(4-hydroxy-3-methylphenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
CID 68900796
[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-(cyanomethyl)carbamate
CID 142932334
[2-[[3-(2-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methanol
CID 68903918
1-(2-hydroxypropyl)-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
CID 10340902
1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
CID 68904042
1-[2-(4-methoxy-3-phenylmethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 1044030
2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 70800627
6-(3-fluoro-2-methylphenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 173185327
2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 10044493
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 125433752
6-phenyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 177308311
dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
CID 146247812

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylsulfanylpropan-2-yl)-1-(2-phenylmethoxyphenyl)pyrazol-5-yl]-1-[[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-(2-phenylmethoxyphenyl)pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (CID 69061216) is 1-[3-(2-methylsulfanylpropan-2-yl)-1-(2-phenylmethoxyphenyl)pyrazol-5-yl]-1-[[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-(2-phenylmethoxyphenyl)pyrazol-5-yl]-1-[[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-(2-phenylmethoxyphenyl)pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea is CSC(C)(C)c1cc(N(Cc2ccccc2Sc2ccc3nnc(C(C)C)n3c2)C(N)=O)n(-c2ccccc2OCc2ccccc2)n1.
What is the InChIKey of 1-[3-(2-methylsulfanylpropan-2-yl)-1-(2-phenylmethoxyphenyl)pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
The InChIKey is CISXGEQKPNSNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O2S2/c1-25(2)35-40-39-33-20-19-28(23-42(33)35)48-31-18-12-9-15-27(31)22-43(36(38)45)34-21-32(37(3,4)47-5)41-44(34)29-16-10-11-17-30(29)46-24-26-13-7-6-8-14-26/h6-21,23,25H,22,24H2,1-5H3,(H2,38,45).
What are the key properties of 1-[3-(2-methylsulfanylpropan-2-yl)-1-(2-phenylmethoxyphenyl)pyrazol-5-yl]-1-[[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-(2-phenylmethoxyphenyl)pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea has a molecular weight of 677.90 g/mol, XLogP of 8.45, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylsulfanylpropan-2-yl)-1-(2-phenylmethoxyphenyl)pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea is sourced from PubChem (CID 69061216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).