1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea

C17H17N5OS — CID 99836283

IUPAC1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
SMILESCSc1ccc(NC(=O)Nc2ccn(Cc3ccncc3)n2)cc1
InChIInChI=1S/C17H17N5OS/c1-24-15-4-2-14(3-5-15)19-17(23)20-16-8-11-22(21-16)12-13-6-9-18-10-7-13/h2-11H,12H2,1H3,(H2,19,20,21,23)
InChIKeyIGUAGHVNXDIDDH-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.69
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea

1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea (PubChem CID 99836283) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
PubChem CID99836283
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
SMILESCSc1ccc(NC(=O)Nc2ccn(Cc3ccncc3)n2)cc1
InChIInChI=1S/C17H17N5OS/c1-24-15-4-2-14(3-5-15)19-17(23)20-16-8-11-22(21-16)12-13-6-9-18-10-7-13/h2-11H,12H2,1H3,(H2,19,20,21,23)
InChIKeyIGUAGHVNXDIDDH-UHFFFAOYSA-N
XLogP3.69
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzylpyrazol-3-yl)-3-(4-methoxyphenyl)urea
CID 17266369
1-[4-(oxolan-3-yloxy)phenyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
CID 126792061
1-(2,5-dichlorophenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
CID 51130131
4-amino-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]butanamide
CID 119871291
1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 17171349
1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
CID 166209972
1-(3-phenoxybutan-2-yl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
CID 166231337
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)urea
CID 17380831
5-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]imidazo[1,5-a]pyridine-6-carboxamide
CID 166207454
1-(3,5-dimethoxyphenyl)-3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]urea
CID 167836219
N-(4-methylsulfanylphenyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 46633143
1-(3,4-dihydro-2H-chromen-3-yl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
CID 126794302

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea (CID 99836283) is 1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea is CSc1ccc(NC(=O)Nc2ccn(Cc3ccncc3)n2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea?
The InChIKey is IGUAGHVNXDIDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-24-15-4-2-14(3-5-15)19-17(23)20-16-8-11-22(21-16)12-13-6-9-18-10-7-13/h2-11H,12H2,1H3,(H2,19,20,21,23).
What are the key properties of 1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea?
1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea has a molecular weight of 339.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea is sourced from PubChem (CID 99836283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).