1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea

C23H23ClN6S — CID 19324866

IUPAC1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=S)Nc1ccn(Cc2ccccc2Cl)n1
InChIInChI=1S/C23H23ClN6S/c1-16-20(17(2)30(27-16)19-9-4-3-5-10-19)14-25-23(31)26-22-12-13-29(28-22)15-18-8-6-7-11-21(18)24/h3-13H,14-15H2,1-2H3,(H2,25,26,28,31)
InChIKeyMJUMTSXCANCGEU-UHFFFAOYSA-N
MW451.00 g/mol
LogP4.87
Rot. Bonds6

About 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea

1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea (PubChem CID 19324866) has the molecular formula C23H23ClN6S and a molecular weight of 451.00 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea
PubChem CID19324866
Molecular FormulaC23H23ClN6S
Molecular Weight451.00 g/mol
Exact Mass450.14
IUPAC Name1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=S)Nc1ccn(Cc2ccccc2Cl)n1
InChIInChI=1S/C23H23ClN6S/c1-16-20(17(2)30(27-16)19-9-4-3-5-10-19)14-25-23(31)26-22-12-13-29(28-22)15-18-8-6-7-11-21(18)24/h3-13H,14-15H2,1-2H3,(H2,25,26,28,31)
InChIKeyMJUMTSXCANCGEU-UHFFFAOYSA-N
XLogP4.87
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.00
LogP ≤ 54.87
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-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19333435
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19395134
1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324796
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327034
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395136
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324920
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19571960
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
CID 19395113
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 29096778
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 19324823
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea
CID 19414904
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 19324828

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea (CID 19324866) is 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea is Cc1nn(-c2ccccc2)c(C)c1CNC(=S)Nc1ccn(Cc2ccccc2Cl)n1.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea?
The InChIKey is MJUMTSXCANCGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6S/c1-16-20(17(2)30(27-16)19-9-4-3-5-10-19)14-25-23(31)26-22-12-13-29(28-22)15-18-8-6-7-11-21(18)24/h3-13H,14-15H2,1-2H3,(H2,25,26,28,31).
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea?
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea has a molecular weight of 451.00 g/mol, XLogP of 4.87, 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-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19324866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).