4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

C19H19F3N8O3 — CID 163742749

IUPAC4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1cn(C(=O)N2CCN(Cc3ccc(-c4nn[nH]n4)cc3C(F)(F)F)CC2)nc1C(=O)O
InChIInChI=1S/C19H19F3N8O3/c1-11-9-30(25-15(11)17(31)32)18(33)29-6-4-28(5-7-29)10-13-3-2-12(16-23-26-27-24-16)8-14(13)19(20,21)22/h2-3,8-9H,4-7,10H2,1H3,(H,31,32)(H,23,24,26,27)
InChIKeyUXMWSXHJINNASK-UHFFFAOYSA-N
MW464.41 g/mol
LogP1.87
Rot. Bonds4

About 4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 163742749) has the molecular formula C19H19F3N8O3 and a molecular weight of 464.41 g/mol. Its IUPAC name is 4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID163742749
Molecular FormulaC19H19F3N8O3
Molecular Weight464.41 g/mol
Exact Mass464.15
IUPAC Name4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1cn(C(=O)N2CCN(Cc3ccc(-c4nn[nH]n4)cc3C(F)(F)F)CC2)nc1C(=O)O
InChIInChI=1S/C19H19F3N8O3/c1-11-9-30(25-15(11)17(31)32)18(33)29-6-4-28(5-7-29)10-13-3-2-12(16-23-26-27-24-16)8-14(13)19(20,21)22/h2-3,8-9H,4-7,10H2,1H3,(H,31,32)(H,23,24,26,27)
InChIKeyUXMWSXHJINNASK-UHFFFAOYSA-N
XLogP1.87
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid
CID 135383821
[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-pyrimidin-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 158717245
[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 161237948
(4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane
CID 145316171
(1S,5R)-7,7-dimethyl-2-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptan-6-ol
CID 167827135
(4-methylpyrazol-1-yl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 130187640
4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid
CID 161255352
N-[1-[4-[[4-ethynyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 139428016
1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone
CID 84593093
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
CID 159866022
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 139510344
4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 75514897

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (CID 163742749) is 4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is Cc1cn(C(=O)N2CCN(Cc3ccc(-c4nn[nH]n4)cc3C(F)(F)F)CC2)nc1C(=O)O.
What is the InChIKey of 4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is UXMWSXHJINNASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N8O3/c1-11-9-30(25-15(11)17(31)32)18(33)29-6-4-28(5-7-29)10-13-3-2-12(16-23-26-27-24-16)8-14(13)19(20,21)22/h2-3,8-9H,4-7,10H2,1H3,(H,31,32)(H,23,24,26,27).
What are the key properties of 4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 464.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 163742749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).