1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea

C21H17ClF2N6S — CID 19403440

IUPAC1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESFc1ccc(Cn2cc(NC(=S)Nc3nn(Cc4ccccc4F)cc3Cl)cn2)cc1
InChIInChI=1S/C21H17ClF2N6S/c22-18-13-30(11-15-3-1-2-4-19(15)24)28-20(18)27-21(31)26-17-9-25-29(12-17)10-14-5-7-16(23)8-6-14/h1-9,12-13H,10-11H2,(H2,26,27,28,31)
InChIKeyRAMHXAGFVJLQJU-UHFFFAOYSA-N
MW458.93 g/mol
LogP4.92
Rot. Bonds6

About 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea

1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19403440) has the molecular formula C21H17ClF2N6S and a molecular weight of 458.93 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19403440
Molecular FormulaC21H17ClF2N6S
Molecular Weight458.93 g/mol
Exact Mass458.09
IUPAC Name1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESFc1ccc(Cn2cc(NC(=S)Nc3nn(Cc4ccccc4F)cc3Cl)cn2)cc1
InChIInChI=1S/C21H17ClF2N6S/c22-18-13-30(11-15-3-1-2-4-19(15)24)28-20(18)27-21(31)26-17-9-25-29(12-17)10-14-5-7-16(23)8-6-14/h1-9,12-13H,10-11H2,(H2,26,27,28,31)
InChIKeyRAMHXAGFVJLQJU-UHFFFAOYSA-N
XLogP4.92
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 54.92
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-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403308
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19401494
1-(1-benzylpyrazol-4-yl)-3-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399416
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399525
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19401238
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399454
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19397065
1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea
CID 19403388
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19343053
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 19676762

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19403440) is 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea is Fc1ccc(Cn2cc(NC(=S)Nc3nn(Cc4ccccc4F)cc3Cl)cn2)cc1.
What is the InChIKey of 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is RAMHXAGFVJLQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N6S/c22-18-13-30(11-15-3-1-2-4-19(15)24)28-20(18)27-21(31)26-17-9-25-29(12-17)10-14-5-7-16(23)8-6-14/h1-9,12-13H,10-11H2,(H2,26,27,28,31).
What are the key properties of 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 458.93 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19403440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).