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

C17H13ClF2N4S — CID 4777531

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea
SMILESFc1ccc(F)c(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C17H13ClF2N4S/c18-12-3-1-11(2-4-12)9-24-10-14(8-21-24)22-17(25)23-16-7-13(19)5-6-15(16)20/h1-8,10H,9H2,(H2,22,23,25)
InChIKeyLLZKMFFZWBUCSU-UHFFFAOYSA-N
MW378.84 g/mol
LogP4.67
Rot. Bonds4

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

1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea (PubChem CID 4777531) has the molecular formula C17H13ClF2N4S and a molecular weight of 378.84 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea
PubChem CID4777531
Molecular FormulaC17H13ClF2N4S
Molecular Weight378.84 g/mol
Exact Mass378.05
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea
SMILESFc1ccc(F)c(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C17H13ClF2N4S/c18-12-3-1-11(2-4-12)9-24-10-14(8-21-24)22-17(25)23-16-7-13(19)5-6-15(16)20/h1-8,10H,9H2,(H2,22,23,25)
InChIKeyLLZKMFFZWBUCSU-UHFFFAOYSA-N
XLogP4.67
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 54.67
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]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 19676762
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677176
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea
CID 17300753
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344082
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19342398
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(3,4-dimethylphenyl)thiourea
CID 19676742
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-[3-(trifluoromethyl)phenyl]thiourea
CID 19676751
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445671
1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342344

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea (CID 4777531) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea is Fc1ccc(F)c(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)c1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea?
The InChIKey is LLZKMFFZWBUCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N4S/c18-12-3-1-11(2-4-12)9-24-10-14(8-21-24)22-17(25)23-16-7-13(19)5-6-15(16)20/h1-8,10H,9H2,(H2,22,23,25).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea?
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea has a molecular weight of 378.84 g/mol, XLogP of 4.67, 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]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea is sourced from PubChem (CID 4777531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).