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

C14H18F3N7OS — CID 4777057

IUPAC1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)Cn2nc(C(F)(F)F)cc2C)c1C
InChIInChI=1S/C14H18F3N7OS/c1-4-23-9(3)10(6-18-23)19-13(26)21-20-12(25)7-24-8(2)5-11(22-24)14(15,16)17/h5-6H,4,7H2,1-3H3,(H,20,25)(H2,19,21,26)
InChIKeyYPOQOQNMRDQBME-UHFFFAOYSA-N
MW389.41 g/mol
LogP1.75
Rot. Bonds4

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

1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (PubChem CID 4777057) has the molecular formula C14H18F3N7OS and a molecular weight of 389.41 g/mol. Its IUPAC name is 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
PubChem CID4777057
Molecular FormulaC14H18F3N7OS
Molecular Weight389.41 g/mol
Exact Mass389.12
IUPAC Name1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)Cn2nc(C(F)(F)F)cc2C)c1C
InChIInChI=1S/C14H18F3N7OS/c1-4-23-9(3)10(6-18-23)19-13(26)21-20-12(25)7-24-8(2)5-11(22-24)14(15,16)17/h5-6H,4,7H2,1-3H3,(H,20,25)(H2,19,21,26)
InChIKeyYPOQOQNMRDQBME-UHFFFAOYSA-N
XLogP1.75
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.75
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-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The IUPAC name of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (CID 4777057) is 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is CCn1ncc(NC(=S)NNC(=O)Cn2nc(C(F)(F)F)cc2C)c1C.
What is the InChIKey of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The InChIKey is YPOQOQNMRDQBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N7OS/c1-4-23-9(3)10(6-18-23)19-13(26)21-20-12(25)7-24-8(2)5-11(22-24)14(15,16)17/h5-6H,4,7H2,1-3H3,(H,20,25)(H2,19,21,26).
What are the key properties of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea has a molecular weight of 389.41 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is sourced from PubChem (CID 4777057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).