1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea

C15H15F3N6O4S — CID 2955227

IUPAC1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCOc1nn(C(C)C(=O)NNC(=S)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15F3N6O4S/c1-8(23-7-11(24(26)27)13(22-23)28-2)12(25)20-21-14(29)19-10-6-4-3-5-9(10)15(16,17)18/h3-8H,1-2H3,(H,20,25)(H2,19,21,29)
InChIKeyBGQNJIKLXWJBMM-UHFFFAOYSA-N
MW432.38 g/mol
LogP2.40
Rot. Bonds5

About 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2955227) has the molecular formula C15H15F3N6O4S and a molecular weight of 432.38 g/mol. Its IUPAC name is 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2955227
Molecular FormulaC15H15F3N6O4S
Molecular Weight432.38 g/mol
Exact Mass432.08
IUPAC Name1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCOc1nn(C(C)C(=O)NNC(=S)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15F3N6O4S/c1-8(23-7-11(24(26)27)13(22-23)28-2)12(25)20-21-14(29)19-10-6-4-3-5-9(10)15(16,17)18/h3-8H,1-2H3,(H,20,25)(H2,19,21,29)
InChIKeyBGQNJIKLXWJBMM-UHFFFAOYSA-N
XLogP2.40
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate
CID 42561442
1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2211393
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(1-phenylethyl)propanamide
CID 19528180
1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 2956469
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 4150442
N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528150
2-(3-methoxy-4-nitropyrazol-1-yl)-N-prop-2-enylpropanamide
CID 19528144
1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 1297073
2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide
CID 19528152
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528260
(2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 841151
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528241

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2955227) is 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea is COc1nn(C(C)C(=O)NNC(=S)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is BGQNJIKLXWJBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6O4S/c1-8(23-7-11(24(26)27)13(22-23)28-2)12(25)20-21-14(29)19-10-6-4-3-5-9(10)15(16,17)18/h3-8H,1-2H3,(H,20,25)(H2,19,21,29).
What are the key properties of 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 432.38 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2955227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).