1-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea

C14H17BrF3N7OS — CID 4777190

IUPAC1-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)c1C
InChIInChI=1S/C14H17BrF3N7OS/c1-4-24-7(2)9(5-19-24)20-13(27)22-21-10(26)6-25-8(3)11(15)12(23-25)14(16,17)18/h5H,4,6H2,1-3H3,(H,21,26)(H2,20,22,27)
InChIKeyZYLQGABCGGTUJB-UHFFFAOYSA-N
MW468.30 g/mol
LogP2.52
Rot. Bonds4

About 1-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea

1-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (PubChem CID 4777190) has the molecular formula C14H17BrF3N7OS and a molecular weight of 468.30 g/mol. Its IUPAC name is 1-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
PubChem CID4777190
Molecular FormulaC14H17BrF3N7OS
Molecular Weight468.30 g/mol
Exact Mass467.04
IUPAC Name1-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)c1C
InChIInChI=1S/C14H17BrF3N7OS/c1-4-24-7(2)9(5-19-24)20-13(27)22-21-10(26)6-25-8(3)11(15)12(23-25)14(16,17)18/h5H,4,6H2,1-3H3,(H,21,26)(H2,20,22,27)
InChIKeyZYLQGABCGGTUJB-UHFFFAOYSA-N
XLogP2.52
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (CID 4777190) is 1-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is CCn1ncc(NC(=S)NNC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)c1C.
What is the InChIKey of 1-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The InChIKey is ZYLQGABCGGTUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3N7OS/c1-4-24-7(2)9(5-19-24)20-13(27)22-21-10(26)6-25-8(3)11(15)12(23-25)14(16,17)18/h5H,4,6H2,1-3H3,(H,21,26)(H2,20,22,27).
What are the key properties of 1-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
1-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea has a molecular weight of 468.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is sourced from PubChem (CID 4777190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).