1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea

C17H19ClN6S — CID 19571902

IUPAC1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
SMILESCCn1ccc(CNC(=S)Nc2cnn(Cc3ccccc3Cl)c2)n1
InChIInChI=1S/C17H19ClN6S/c1-2-23-8-7-14(22-23)9-19-17(25)21-15-10-20-24(12-15)11-13-5-3-4-6-16(13)18/h3-8,10,12H,2,9,11H2,1H3,(H2,19,21,25)
InChIKeyWAZXWIKYGQNECO-UHFFFAOYSA-N
MW374.90 g/mol
LogP3.29
Rot. Bonds6

About 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea

1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea (PubChem CID 19571902) has the molecular formula C17H19ClN6S and a molecular weight of 374.90 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
PubChem CID19571902
Molecular FormulaC17H19ClN6S
Molecular Weight374.90 g/mol
Exact Mass374.11
IUPAC Name1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
SMILESCCn1ccc(CNC(=S)Nc2cnn(Cc3ccccc3Cl)c2)n1
InChIInChI=1S/C17H19ClN6S/c1-2-23-8-7-14(22-23)9-19-17(25)21-15-10-20-24(12-15)11-13-5-3-4-6-16(13)18/h3-8,10,12H,2,9,11H2,1H3,(H2,19,21,25)
InChIKeyWAZXWIKYGQNECO-UHFFFAOYSA-N
XLogP3.29
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea with MolForge

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

Launch Full Analysis

Related Compounds

1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445864
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea
CID 19343147
1-(3,4-dichlorophenyl)-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571907
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19343480
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399331
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19343060
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19397065
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19324958
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]thiourea
CID 19573232
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 19343206
methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344672
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea
CID 19415186

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea (CID 19571902) is 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea is CCn1ccc(CNC(=S)Nc2cnn(Cc3ccccc3Cl)c2)n1.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea?
The InChIKey is WAZXWIKYGQNECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6S/c1-2-23-8-7-14(22-23)9-19-17(25)21-15-10-20-24(12-15)11-13-5-3-4-6-16(13)18/h3-8,10,12H,2,9,11H2,1H3,(H2,19,21,25).
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea?
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea has a molecular weight of 374.90 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19571902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).