1-[[1-(4-chlorophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]-3-methylsulfonylurea

C17H16ClN5O3S — CID 164609400

IUPAC1-[[1-(4-chlorophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]-3-methylsulfonylurea
SMILESCS(=O)(=O)NC(=O)NCc1cn(-c2ccc(Cl)cc2)nc1-c1ccncc1
InChIInChI=1S/C17H16ClN5O3S/c1-27(25,26)22-17(24)20-10-13-11-23(15-4-2-14(18)3-5-15)21-16(13)12-6-8-19-9-7-12/h2-9,11H,10H2,1H3,(H2,20,22,24)
InChIKeySLKLENDEBXJCRP-UHFFFAOYSA-N
MW405.87 g/mol
LogP2.35
Rot. Bonds5

About 1-[[1-(4-chlorophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]-3-methylsulfonylurea

1-[[1-(4-chlorophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]-3-methylsulfonylurea (PubChem CID 164609400) has the molecular formula C17H16ClN5O3S and a molecular weight of 405.87 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]-3-methylsulfonylurea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]-3-methylsulfonylurea
PubChem CID164609400
Molecular FormulaC17H16ClN5O3S
Molecular Weight405.87 g/mol
Exact Mass405.07
IUPAC Name1-[[1-(4-chlorophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]-3-methylsulfonylurea
SMILESCS(=O)(=O)NC(=O)NCc1cn(-c2ccc(Cl)cc2)nc1-c1ccncc1
InChIInChI=1S/C17H16ClN5O3S/c1-27(25,26)22-17(24)20-10-13-11-23(15-4-2-14(18)3-5-15)21-16(13)12-6-8-19-9-7-12/h2-9,11H,10H2,1H3,(H2,20,22,24)
InChIKeySLKLENDEBXJCRP-UHFFFAOYSA-N
XLogP2.35
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]-3-methylsulfonylurea?
The IUPAC name of 1-[[1-(4-chlorophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]-3-methylsulfonylurea (CID 164609400) is 1-[[1-(4-chlorophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]-3-methylsulfonylurea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]-3-methylsulfonylurea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]-3-methylsulfonylurea is CS(=O)(=O)NC(=O)NCc1cn(-c2ccc(Cl)cc2)nc1-c1ccncc1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]-3-methylsulfonylurea?
The InChIKey is SLKLENDEBXJCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3S/c1-27(25,26)22-17(24)20-10-13-11-23(15-4-2-14(18)3-5-15)21-16(13)12-6-8-19-9-7-12/h2-9,11H,10H2,1H3,(H2,20,22,24).
What are the key properties of 1-[[1-(4-chlorophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]-3-methylsulfonylurea?
1-[[1-(4-chlorophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]-3-methylsulfonylurea has a molecular weight of 405.87 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]-3-methylsulfonylurea is sourced from PubChem (CID 164609400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).