1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea

C19H21N5O3S — CID 135222655

IUPAC1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)NCc3ccncc3)cc2)cn1
InChIInChI=1S/C19H21N5O3S/c1-14(2)24-13-18(12-22-24)28(26,27)17-5-3-16(4-6-17)23-19(25)21-11-15-7-9-20-10-8-15/h3-10,12-14H,11H2,1-2H3,(H2,21,23,25)
InChIKeyLYCUWFRAFXSTKG-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.01
Rot. Bonds6

About 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea

1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 135222655) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID135222655
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)NCc3ccncc3)cc2)cn1
InChIInChI=1S/C19H21N5O3S/c1-14(2)24-13-18(12-22-24)28(26,27)17-5-3-16(4-6-17)23-19(25)21-11-15-7-9-20-10-8-15/h3-10,12-14H,11H2,1-2H3,(H2,21,23,25)
InChIKeyLYCUWFRAFXSTKG-UHFFFAOYSA-N
XLogP3.01
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea (CID 135222655) is 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea is CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)NCc3ccncc3)cc2)cn1.
What is the InChIKey of 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is LYCUWFRAFXSTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-14(2)24-13-18(12-22-24)28(26,27)17-5-3-16(4-6-17)23-19(25)21-11-15-7-9-20-10-8-15/h3-10,12-14H,11H2,1-2H3,(H2,21,23,25).
What are the key properties of 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 399.48 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 135222655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).