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

C16H17ClN6S — CID 19342398

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)cnn1C
InChIInChI=1S/C16H17ClN6S/c1-11-15(8-18-22(11)2)21-16(24)20-14-7-19-23(10-14)9-12-3-5-13(17)6-4-12/h3-8,10H,9H2,1-2H3,(H2,20,21,24)
InChIKeyWSQLPWBKDLCQKT-UHFFFAOYSA-N
MW360.87 g/mol
LogP3.44
Rot. Bonds4

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

1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea (PubChem CID 19342398) has the molecular formula C16H17ClN6S and a molecular weight of 360.87 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
PubChem CID19342398
Molecular FormulaC16H17ClN6S
Molecular Weight360.87 g/mol
Exact Mass360.09
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)cnn1C
InChIInChI=1S/C16H17ClN6S/c1-11-15(8-18-22(11)2)21-16(24)20-14-7-19-23(10-14)9-12-3-5-13(17)6-4-12/h3-8,10H,9H2,1-2H3,(H2,20,21,24)
InChIKeyWSQLPWBKDLCQKT-UHFFFAOYSA-N
XLogP3.44
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 53.44
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-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(3,4-dimethylphenyl)thiourea
CID 19676742
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea
CID 4777531
1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19573183
1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342344
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342397
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 19676762
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
CID 19445726
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19676751
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19401494
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 19326745
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401636

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea (CID 19342398) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea is Cc1c(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)cnn1C.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The InChIKey is WSQLPWBKDLCQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6S/c1-11-15(8-18-22(11)2)21-16(24)20-14-7-19-23(10-14)9-12-3-5-13(17)6-4-12/h3-8,10H,9H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea has a molecular weight of 360.87 g/mol, XLogP of 3.44, 4 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-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 19342398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).