1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C17H17N5O3S — CID 66610560

IUPAC1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCn1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cn1
InChIInChI=1S/C17H17N5O3S/c1-22-12-16(11-20-22)26(24,25)15-6-4-14(5-7-15)21-17(23)19-10-13-3-2-8-18-9-13/h2-9,11-12H,10H2,1H3,(H2,19,21,23)
InChIKeyGTUQQBFBMXKTLL-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.97
Rot. Bonds5

About 1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610560) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610560
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCn1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cn1
InChIInChI=1S/C17H17N5O3S/c1-22-12-16(11-20-22)26(24,25)15-6-4-14(5-7-15)21-17(23)19-10-13-3-2-8-18-9-13/h2-9,11-12H,10H2,1H3,(H2,19,21,23)
InChIKeyGTUQQBFBMXKTLL-UHFFFAOYSA-N
XLogP1.97
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610560) is 1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is Cn1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cn1.
What is the InChIKey of 1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is GTUQQBFBMXKTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-22-12-16(11-20-22)26(24,25)15-6-4-14(5-7-15)21-17(23)19-10-13-3-2-8-18-9-13/h2-9,11-12H,10H2,1H3,(H2,19,21,23).
What are the key properties of 1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 371.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).