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

C19H19ClN4S — CID 19677020

IUPAC1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=S)Nc1ccccc1
InChIInChI=1S/C19H19ClN4S/c1-13-18(22-19(25)21-17-6-4-3-5-7-17)14(2)24(23-13)12-15-8-10-16(20)11-9-15/h3-11H,12H2,1-2H3,(H2,21,22,25)
InChIKeyOGIBQUXECABKEX-UHFFFAOYSA-N
MW370.91 g/mol
LogP5.01
Rot. Bonds4

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

1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea (PubChem CID 19677020) has the molecular formula C19H19ClN4S and a molecular weight of 370.91 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
PubChem CID19677020
Molecular FormulaC19H19ClN4S
Molecular Weight370.91 g/mol
Exact Mass370.10
IUPAC Name1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=S)Nc1ccccc1
InChIInChI=1S/C19H19ClN4S/c1-13-18(22-19(25)21-17-6-4-3-5-7-17)14(2)24(23-13)12-15-8-10-16(20)11-9-15/h3-11H,12H2,1-2H3,(H2,21,22,25)
InChIKeyOGIBQUXECABKEX-UHFFFAOYSA-N
XLogP5.01
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.91
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19677021
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 19677036
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19677064
1-(4-butan-2-ylphenyl)-3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677038
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19344248
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19677088
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19342405
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)thiourea
CID 19342550
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677119
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17379489
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342397

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea (CID 19677020) is 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea?
The InChIKey is OGIBQUXECABKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4S/c1-13-18(22-19(25)21-17-6-4-3-5-7-17)14(2)24(23-13)12-15-8-10-16(20)11-9-15/h3-11H,12H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea?
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea has a molecular weight of 370.91 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea is sourced from PubChem (CID 19677020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).