1-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea

C13H15ClF3N7OS — CID 4777348

IUPAC1-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)c2c(Cl)c(C(F)(F)F)nn2C)c1C
InChIInChI=1S/C13H15ClF3N7OS/c1-4-24-6(2)7(5-18-24)19-12(26)21-20-11(25)9-8(14)10(13(15,16)17)22-23(9)3/h5H,4H2,1-3H3,(H,20,25)(H2,19,21,26)
InChIKeySVOJMTCGOBRDQF-UHFFFAOYSA-N
MW409.83 g/mol
LogP2.25
Rot. Bonds3

About 1-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea

1-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (PubChem CID 4777348) has the molecular formula C13H15ClF3N7OS and a molecular weight of 409.83 g/mol. Its IUPAC name is 1-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
PubChem CID4777348
Molecular FormulaC13H15ClF3N7OS
Molecular Weight409.83 g/mol
Exact Mass409.07
IUPAC Name1-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)c2c(Cl)c(C(F)(F)F)nn2C)c1C
InChIInChI=1S/C13H15ClF3N7OS/c1-4-24-6(2)7(5-18-24)19-12(26)21-20-11(25)9-8(14)10(13(15,16)17)22-23(9)3/h5H,4H2,1-3H3,(H,20,25)(H2,19,21,26)
InChIKeySVOJMTCGOBRDQF-UHFFFAOYSA-N
XLogP2.25
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 52.25
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-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (CID 4777348) is 1-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is CCn1ncc(NC(=S)NNC(=O)c2c(Cl)c(C(F)(F)F)nn2C)c1C.
What is the InChIKey of 1-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The InChIKey is SVOJMTCGOBRDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N7OS/c1-4-24-6(2)7(5-18-24)19-12(26)21-20-11(25)9-8(14)10(13(15,16)17)22-23(9)3/h5H,4H2,1-3H3,(H,20,25)(H2,19,21,26).
What are the key properties of 1-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
1-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea has a molecular weight of 409.83 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is sourced from PubChem (CID 4777348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).