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

C19H21N5O3S — CID 66610155

IUPAC1-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCCn1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cn1
InChIInChI=1S/C19H21N5O3S/c1-2-10-24-14-18(13-22-24)28(26,27)17-7-5-16(6-8-17)23-19(25)21-12-15-4-3-9-20-11-15/h3-9,11,13-14H,2,10,12H2,1H3,(H2,21,23,25)
InChIKeyJLHMFXMAMCWAEH-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.84
Rot. Bonds7

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

1-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610155) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610155
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name1-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCCn1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cn1
InChIInChI=1S/C19H21N5O3S/c1-2-10-24-14-18(13-22-24)28(26,27)17-7-5-16(6-8-17)23-19(25)21-12-15-4-3-9-20-11-15/h3-9,11,13-14H,2,10,12H2,1H3,(H2,21,23,25)
InChIKeyJLHMFXMAMCWAEH-UHFFFAOYSA-N
XLogP2.84
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610155) is 1-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is CCCn1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cn1.
What is the InChIKey of 1-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is JLHMFXMAMCWAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-2-10-24-14-18(13-22-24)28(26,27)17-7-5-16(6-8-17)23-19(25)21-12-15-4-3-9-20-11-15/h3-9,11,13-14H,2,10,12H2,1H3,(H2,21,23,25).
What are the key properties of 1-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 399.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).