1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea

C14H18ClF3N6S — CID 19572902

IUPAC1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C)cnn1C
InChIInChI=1S/C14H18ClF3N6S/c1-8-10(7-20-23(8)3)21-13(25)19-5-4-6-24-9(2)11(15)12(22-24)14(16,17)18/h7H,4-6H2,1-3H3,(H2,19,21,25)
InChIKeyJNCNDJYSCXBCPL-UHFFFAOYSA-N
MW394.85 g/mol
LogP3.28
Rot. Bonds5

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

1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea (PubChem CID 19572902) has the molecular formula C14H18ClF3N6S and a molecular weight of 394.85 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
PubChem CID19572902
Molecular FormulaC14H18ClF3N6S
Molecular Weight394.85 g/mol
Exact Mass394.10
IUPAC Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C)cnn1C
InChIInChI=1S/C14H18ClF3N6S/c1-8-10(7-20-23(8)3)21-13(25)19-5-4-6-24-9(2)11(15)12(22-24)14(16,17)18/h7H,4-6H2,1-3H3,(H2,19,21,25)
InChIKeyJNCNDJYSCXBCPL-UHFFFAOYSA-N
XLogP3.28
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-{[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-N-(1,3-dimethyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-amine
CID 4864762
5-{[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 4776054
5-{[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 4777050
1-[(1-Ethylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334224
1-(1,5-Dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334242
1-[3-(3,5-Dimethylpyrazol-1-yl)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19447629
1-[3-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19572784
1-[3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19572883
1-[3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19572884
1-[3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19572892
1-[3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19572895
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 4777418

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea (CID 19572902) is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea is Cc1c(NC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C)cnn1C.
What is the InChIKey of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The InChIKey is JNCNDJYSCXBCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N6S/c1-8-10(7-20-23(8)3)21-13(25)19-5-4-6-24-9(2)11(15)12(22-24)14(16,17)18/h7H,4-6H2,1-3H3,(H2,19,21,25).
What are the key properties of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea has a molecular weight of 394.85 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 19572902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).