1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea

C17H19ClN6S — CID 19324731

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1c(CNC(=S)Nc2ccn(Cc3ccc(Cl)cc3)n2)cnn1C
InChIInChI=1S/C17H19ClN6S/c1-12-14(10-20-23(12)2)9-19-17(25)21-16-7-8-24(22-16)11-13-3-5-15(18)6-4-13/h3-8,10H,9,11H2,1-2H3,(H2,19,21,22,25)
InChIKeyRYJICRJYUCHCOL-UHFFFAOYSA-N
MW374.90 g/mol
LogP3.11
Rot. Bonds5

About 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea

1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 19324731) has the molecular formula C17H19ClN6S and a molecular weight of 374.90 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
PubChem CID19324731
Molecular FormulaC17H19ClN6S
Molecular Weight374.90 g/mol
Exact Mass374.11
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1c(CNC(=S)Nc2ccn(Cc3ccc(Cl)cc3)n2)cnn1C
InChIInChI=1S/C17H19ClN6S/c1-12-14(10-20-23(12)2)9-19-17(25)21-16-7-8-24(22-16)11-13-3-5-15(18)6-4-13/h3-8,10H,9,11H2,1-2H3,(H2,19,21,22,25)
InChIKeyRYJICRJYUCHCOL-UHFFFAOYSA-N
XLogP3.11
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327201
1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395285
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399326
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324755
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19394989
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397360
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327034
1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19401381
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 17374809
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide
CID 19475543
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19333435
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324920

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea (CID 19324731) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea is Cc1c(CNC(=S)Nc2ccn(Cc3ccc(Cl)cc3)n2)cnn1C.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is RYJICRJYUCHCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6S/c1-12-14(10-20-23(12)2)9-19-17(25)21-16-7-8-24(22-16)11-13-3-5-15(18)6-4-13/h3-8,10H,9,11H2,1-2H3,(H2,19,21,22,25).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea?
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 374.90 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19324731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).