1-[4-[[2-(C-methanimidoyloxycarbonimidoyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

C19H19F3N6O4 — CID 142482899

IUPAC1-[4-[[2-(C-methanimidoyloxycarbonimidoyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILES[H]/N=C(\O/C=N/[H])c1cc(C(F)(F)F)ccc1CN1CCN(C(=O)n2ccc(C(=O)O)n2)CC1
InChIInChI=1S/C19H19F3N6O4/c20-19(21,22)13-2-1-12(14(9-13)16(24)32-11-23)10-26-5-7-27(8-6-26)18(31)28-4-3-15(25-28)17(29)30/h1-4,9,11,23-24H,5-8,10H2,(H,29,30)/b23-11+,24-16-
InChIKeyIQVAZXLAPSMQNU-KGPKKXBQSA-N
MW452.39 g/mol
LogP2.34
Rot. Bonds5

About 1-[4-[[2-(C-methanimidoyloxycarbonimidoyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

1-[4-[[2-(C-methanimidoyloxycarbonimidoyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 142482899) has the molecular formula C19H19F3N6O4 and a molecular weight of 452.39 g/mol. Its IUPAC name is 1-[4-[[2-(C-methanimidoyloxycarbonimidoyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[2-(C-methanimidoyloxycarbonimidoyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID142482899
Molecular FormulaC19H19F3N6O4
Molecular Weight452.39 g/mol
Exact Mass452.14
IUPAC Name1-[4-[[2-(C-methanimidoyloxycarbonimidoyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILES[H]/N=C(\O/C=N/[H])c1cc(C(F)(F)F)ccc1CN1CCN(C(=O)n2ccc(C(=O)O)n2)CC1
InChIInChI=1S/C19H19F3N6O4/c20-19(21,22)13-2-1-12(14(9-13)16(24)32-11-23)10-26-5-7-27(8-6-26)18(31)28-4-3-15(25-28)17(29)30/h1-4,9,11,23-24H,5-8,10H2,(H,29,30)/b23-11+,24-16-
InChIKeyIQVAZXLAPSMQNU-KGPKKXBQSA-N
XLogP2.34
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135385065
1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
CID 135388194
1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid
CID 135384485
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
(3-tert-butylpyrazol-1-yl)-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 161145690
N-[1-[4-[[2-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332203
1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane
CID 142482875
2-[3-[2-[[4-[3-(methylsulfanylamino)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid
CID 145315576
N-[1-[4-[[2-(azetidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413173
1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 145315697
1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 159284869
1-[4-[[2-(diethylamino)-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;ethane
CID 145187473

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(C-methanimidoyloxycarbonimidoyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[[2-(C-methanimidoyloxycarbonimidoyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (CID 142482899) is 1-[4-[[2-(C-methanimidoyloxycarbonimidoyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[2-(C-methanimidoyloxycarbonimidoyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[[2-(C-methanimidoyloxycarbonimidoyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is [H]/N=C(\O/C=N/[H])c1cc(C(F)(F)F)ccc1CN1CCN(C(=O)n2ccc(C(=O)O)n2)CC1.
What is the InChIKey of 1-[4-[[2-(C-methanimidoyloxycarbonimidoyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is IQVAZXLAPSMQNU-KGPKKXBQSA-N. The full InChI is InChI=1S/C19H19F3N6O4/c20-19(21,22)13-2-1-12(14(9-13)16(24)32-11-23)10-26-5-7-27(8-6-26)18(31)28-4-3-15(25-28)17(29)30/h1-4,9,11,23-24H,5-8,10H2,(H,29,30)/b23-11+,24-16-.
What are the key properties of 1-[4-[[2-(C-methanimidoyloxycarbonimidoyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
1-[4-[[2-(C-methanimidoyloxycarbonimidoyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 452.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(C-methanimidoyloxycarbonimidoyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 142482899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).