[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea

C20H21Cl2N5OS — CID 514444

IUPAC[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea
SMILESCC(C)n1nc(CNC(N)=O)c(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H21Cl2N5OS/c1-12(2)27-19(29-16-9-14(21)8-15(22)10-16)17(7-13-3-5-24-6-4-13)18(26-27)11-25-20(23)28/h3-6,8-10,12H,7,11H2,1-2H3,(H3,23,25,28)
InChIKeyLLVOEMQIEYNQGW-UHFFFAOYSA-N
MW450.40 g/mol
LogP5.08
Rot. Bonds7

About [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea

[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea (PubChem CID 514444) has the molecular formula C20H21Cl2N5OS and a molecular weight of 450.40 g/mol. Its IUPAC name is [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea.

Molecular Properties

Compound Name[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea
PubChem CID514444
Molecular FormulaC20H21Cl2N5OS
Molecular Weight450.40 g/mol
Exact Mass449.08
IUPAC Name[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea
SMILESCC(C)n1nc(CNC(N)=O)c(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H21Cl2N5OS/c1-12(2)27-19(29-16-9-14(21)8-15(22)10-16)17(7-13-3-5-24-6-4-13)18(26-27)11-25-20(23)28/h3-6,8-10,12H,7,11H2,1-2H3,(H3,23,25,28)
InChIKeyLLVOEMQIEYNQGW-UHFFFAOYSA-N
XLogP5.08
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.40
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea 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 [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea?
The IUPAC name of [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea (CID 514444) is [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea.
What is the SMILES notation for [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea?
The canonical SMILES for [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea is CC(C)n1nc(CNC(N)=O)c(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea?
The InChIKey is LLVOEMQIEYNQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5OS/c1-12(2)27-19(29-16-9-14(21)8-15(22)10-16)17(7-13-3-5-24-6-4-13)18(26-27)11-25-20(23)28/h3-6,8-10,12H,7,11H2,1-2H3,(H3,23,25,28).
What are the key properties of [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea?
[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea has a molecular weight of 450.40 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methylurea is sourced from PubChem (CID 514444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).