1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea

C17H16ClN5OS — CID 78879904

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea
SMILESO=C(NCCSc1ccc(Cl)cc1)Nc1cccnc1-n1cccn1
InChIInChI=1S/C17H16ClN5OS/c18-13-4-6-14(7-5-13)25-12-10-20-17(24)22-15-3-1-8-19-16(15)23-11-2-9-21-23/h1-9,11H,10,12H2,(H2,20,22,24)
InChIKeyQXIDJQSTAGPHTQ-UHFFFAOYSA-N
MW373.87 g/mol
LogP3.83
Rot. Bonds6

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea

1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea (PubChem CID 78879904) has the molecular formula C17H16ClN5OS and a molecular weight of 373.87 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea
PubChem CID78879904
Molecular FormulaC17H16ClN5OS
Molecular Weight373.87 g/mol
Exact Mass373.08
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea
SMILESO=C(NCCSc1ccc(Cl)cc1)Nc1cccnc1-n1cccn1
InChIInChI=1S/C17H16ClN5OS/c18-13-4-6-14(7-5-13)25-12-10-20-17(24)22-15-3-1-8-19-16(15)23-11-2-9-21-23/h1-9,11H,10,12H2,(H2,20,22,24)
InChIKeyQXIDJQSTAGPHTQ-UHFFFAOYSA-N
XLogP3.83
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)sulfanyl-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
CID 60567720
2-phenylsulfanyl-N-(2-pyrazol-1-yl-3-pyridinyl)acetamide
CID 38749928
2-(4-chlorophenoxy)-N-(2-pyrazol-1-yl-3-pyridinyl)acetamide
CID 30884754
N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide
CID 9259084
N-[2-(4-chlorophenyl)sulfanylethyl]-2-pyrazol-1-ylpropanamide
CID 134048678
1-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea
CID 47041234
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea
CID 27871847
2-chloro-N-(2-pyrazol-1-yl-3-pyridinyl)pyridine-3-carboxamide
CID 60748520
1-(5-chloro-2-morpholin-4-ylphenyl)-3-[(2-pyrazol-1-yl-3-pyridinyl)methyl]urea
CID 55695181
2-amino-4-methyl-N-(2-pyrazol-1-yl-3-pyridinyl)pentanamide
CID 43714222
3-(2,3-dichlorophenyl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
CID 60553304
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]urea
CID 60580594

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea (CID 78879904) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea is O=C(NCCSc1ccc(Cl)cc1)Nc1cccnc1-n1cccn1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea?
The InChIKey is QXIDJQSTAGPHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5OS/c18-13-4-6-14(7-5-13)25-12-10-20-17(24)22-15-3-1-8-19-16(15)23-11-2-9-21-23/h1-9,11H,10,12H2,(H2,20,22,24).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea has a molecular weight of 373.87 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea is sourced from PubChem (CID 78879904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).