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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Related Compounds

N-(5-carbamoyl-1-methyl-1H-pyrazol-4-yl)-4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4768135
N-(5-carbamoyl-1-methyl-1H-pyrazol-4-yl)-4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4768108
N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}hydrazinecarbothioamide
CID 4774714
N-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-2-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonyl}hydrazinecarbothioamide
CID 4777245
2-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-N-(1,3-dimethyl-1H-pyrazol-4-yl)hydrazinecarbothioamide
CID 4862658
4-chloro-1-ethyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazole-3-carboxamide
CID 19263524
4-chloro-1-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazole-3-carboxamide
CID 19263822
4-chloro-N-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267933
4-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268044
4-chloro-N-(1,3-dimethylpyrazol-4-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19346139
4-chloro-1-methyl-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazole-5-carboxamide
CID 19476018
4-chloro-1,3-dimethyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-5-carboxamide
CID 19477131

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).