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

C19H17ClF2N4OS — CID 19393236

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3)n2)c(OC(F)F)c1
InChIInChI=1S/C19H17ClF2N4OS/c1-12-2-7-15(16(10-12)27-18(21)22)23-19(28)24-17-8-9-26(25-17)11-13-3-5-14(20)6-4-13/h2-10,18H,11H2,1H3,(H2,23,24,25,28)
InChIKeyRXUBJZBZUDYROR-UHFFFAOYSA-N
MW422.89 g/mol
LogP5.30
Rot. Bonds6

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

1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea (PubChem CID 19393236) has the molecular formula C19H17ClF2N4OS and a molecular weight of 422.89 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
PubChem CID19393236
Molecular FormulaC19H17ClF2N4OS
Molecular Weight422.89 g/mol
Exact Mass422.08
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3)n2)c(OC(F)F)c1
InChIInChI=1S/C19H17ClF2N4OS/c1-12-2-7-15(16(10-12)27-18(21)22)23-19(28)24-17-8-9-26(25-17)11-13-3-5-14(20)6-4-13/h2-10,18H,11H2,1H3,(H2,23,24,25,28)
InChIKeyRXUBJZBZUDYROR-UHFFFAOYSA-N
XLogP5.30
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395096
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19401183
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19393221
1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19676977
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19403624
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342489
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399326
1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395285
1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399335
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea
CID 17284915
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19397135
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397360

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea (CID 19393236) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea is Cc1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3)n2)c(OC(F)F)c1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea?
The InChIKey is RXUBJZBZUDYROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N4OS/c1-12-2-7-15(16(10-12)27-18(21)22)23-19(28)24-17-8-9-26(25-17)11-13-3-5-14(20)6-4-13/h2-10,18H,11H2,1H3,(H2,23,24,25,28).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea?
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea has a molecular weight of 422.89 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea is sourced from PubChem (CID 19393236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).