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

C16H20F3N7OS — CID 4777208

IUPAC1-[[2-[5-cyclopropyl-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)cc2C2CC2)c1C
InChIInChI=1S/C16H20F3N7OS/c1-3-25-9(2)11(7-20-25)21-15(28)23-22-14(27)8-26-12(10-4-5-10)6-13(24-26)16(17,18)19/h6-7,10H,3-5,8H2,1-2H3,(H,22,27)(H2,21,23,28)
InChIKeyCRKKHXQMCRDDSQ-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.32
Rot. Bonds5

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

1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (PubChem CID 4777208) has the molecular formula C16H20F3N7OS and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
PubChem CID4777208
Molecular FormulaC16H20F3N7OS
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name1-[[2-[5-cyclopropyl-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)cc2C2CC2)c1C
InChIInChI=1S/C16H20F3N7OS/c1-3-25-9(2)11(7-20-25)21-15(28)23-22-14(27)8-26-12(10-4-5-10)6-13(24-26)16(17,18)19/h6-7,10H,3-5,8H2,1-2H3,(H,22,27)(H2,21,23,28)
InChIKeyCRKKHXQMCRDDSQ-UHFFFAOYSA-N
XLogP2.32
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.32
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

2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide
CID 843837
2-[5-Cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]-N~1~-(1,5-dimethyl-1H-pyrazol-4-YL)acetamide
CID 843717
1-[[2-[3-(Difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea
CID 4775098
N-(1-Ethyl-5-methyl-1H-pyrazol-4-YL)-2-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]acetyl}-1-hydrazinecarbothioamide
CID 4777057
2-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}-N-(1-ethyl-5-methyl-1H-pyrazol-4-yl)hydrazinecarbothioamide
CID 4777138
2-{[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-N-(1-ethyl-5-methyl-1H-pyrazol-4-yl)hydrazinecarbothioamide
CID 4777190
N-(1-Ethyl-5-methyl-1H-pyrazol-4-YL)-2-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]propanoyl}-1-hydrazinecarbothioamide
CID 4777356
5-{[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 4777369
1-[3-[5-Cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19334361
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)propanamide
CID 19346126
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
CID 19346137
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
CID 19520327

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (CID 4777208) is 1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[[2-[5-cyclopropyl-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)cc2C2CC2)c1C.
What is the InChIKey of 1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The InChIKey is CRKKHXQMCRDDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N7OS/c1-3-25-9(2)11(7-20-25)21-15(28)23-22-14(27)8-26-12(10-4-5-10)6-13(24-26)16(17,18)19/h6-7,10H,3-5,8H2,1-2H3,(H,22,27)(H2,21,23,28).
What are the key properties of 1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea has a molecular weight of 415.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is sourced from PubChem (CID 4777208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).