1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea

C15H22ClN7OS — CID 4777240

IUPAC1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)CCn2nc(C)c(Cl)c2C)c1C
InChIInChI=1S/C15H22ClN7OS/c1-5-22-10(3)12(8-17-22)18-15(25)20-19-13(24)6-7-23-11(4)14(16)9(2)21-23/h8H,5-7H2,1-4H3,(H,19,24)(H2,18,20,25)
InChIKeyJIZWGNADMVPMHJ-UHFFFAOYSA-N
MW383.91 g/mol
LogP2.09
Rot. Bonds5

About 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea

1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (PubChem CID 4777240) has the molecular formula C15H22ClN7OS and a molecular weight of 383.91 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
PubChem CID4777240
Molecular FormulaC15H22ClN7OS
Molecular Weight383.91 g/mol
Exact Mass383.13
IUPAC Name1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)CCn2nc(C)c(Cl)c2C)c1C
InChIInChI=1S/C15H22ClN7OS/c1-5-22-10(3)12(8-17-22)18-15(25)20-19-13(24)6-7-23-11(4)14(16)9(2)21-23/h8H,5-7H2,1-4H3,(H,19,24)(H2,18,20,25)
InChIKeyJIZWGNADMVPMHJ-UHFFFAOYSA-N
XLogP2.09
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.91
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea 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-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (CID 4777240) is 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is CCn1ncc(NC(=S)NNC(=O)CCn2nc(C)c(Cl)c2C)c1C.
What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The InChIKey is JIZWGNADMVPMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN7OS/c1-5-22-10(3)12(8-17-22)18-15(25)20-19-13(24)6-7-23-11(4)14(16)9(2)21-23/h8H,5-7H2,1-4H3,(H,19,24)(H2,18,20,25).
What are the key properties of 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea has a molecular weight of 383.91 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is sourced from PubChem (CID 4777240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).