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

C17H18ClFN6S — CID 19401246

IUPAC1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)Nc2nn(Cc3cccc(F)c3)cc2Cl)cn1
InChIInChI=1S/C17H18ClFN6S/c1-2-24-10-13(8-21-24)7-20-17(26)22-16-15(18)11-25(23-16)9-12-4-3-5-14(19)6-12/h3-6,8,10-11H,2,7,9H2,1H3,(H2,20,22,23,26)
InChIKeyRYBYARRXMAXWJN-UHFFFAOYSA-N
MW392.89 g/mol
LogP3.43
Rot. Bonds6

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

1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea (PubChem CID 19401246) has the molecular formula C17H18ClFN6S and a molecular weight of 392.89 g/mol. Its IUPAC name is 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
PubChem CID19401246
Molecular FormulaC17H18ClFN6S
Molecular Weight392.89 g/mol
Exact Mass392.10
IUPAC Name1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)Nc2nn(Cc3cccc(F)c3)cc2Cl)cn1
InChIInChI=1S/C17H18ClFN6S/c1-2-24-10-13(8-21-24)7-20-17(26)22-16-15(18)11-25(23-16)9-12-4-3-5-14(19)6-12/h3-6,8,10-11H,2,7,9H2,1H3,(H2,20,22,23,26)
InChIKeyRYBYARRXMAXWJN-UHFFFAOYSA-N
XLogP3.43
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.43
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-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19401233
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401572
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-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-phenylthiourea
CID 19401206
1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea
CID 19399484
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea
CID 19401220
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea
CID 19401229
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524977
4-chloro-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475917
(E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19401081
2-chloro-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19401062
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzamide
CID 19402743

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea (CID 19401246) is 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea is CCn1cc(CNC(=S)Nc2nn(Cc3cccc(F)c3)cc2Cl)cn1.
What is the InChIKey of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is RYBYARRXMAXWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6S/c1-2-24-10-13(8-21-24)7-20-17(26)22-16-15(18)11-25(23-16)9-12-4-3-5-14(19)6-12/h3-6,8,10-11H,2,7,9H2,1H3,(H2,20,22,23,26).
What are the key properties of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 392.89 g/mol, XLogP of 3.43, 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-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19401246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).