1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid

C17H17F3N4O4 — CID 122090658

IUPAC1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2ccnn2Cc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C17H17F3N4O4/c18-17(19,20)28-13-3-1-11(2-4-13)9-24-14(5-7-21-24)22-16(27)23-8-6-12(10-23)15(25)26/h1-5,7,12H,6,8-10H2,(H,22,27)(H,25,26)
InChIKeyNYJPBKJXLVCCSF-UHFFFAOYSA-N
MW398.34 g/mol
LogP2.77
Rot. Bonds5

About 1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122090658) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is 1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122090658
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Name1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2ccnn2Cc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C17H17F3N4O4/c18-17(19,20)28-13-3-1-11(2-4-13)9-24-14(5-7-21-24)22-16(27)23-8-6-12(10-23)15(25)26/h1-5,7,12H,6,8-10H2,(H,22,27)(H,25,26)
InChIKeyNYJPBKJXLVCCSF-UHFFFAOYSA-N
XLogP2.77
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102887
1-[[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122090605
1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122090594
2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 30095306
1-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075426
N-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 136534543
1-[[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122090603
1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid
CID 119904247
(3S)-1-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1,3-dicarboxamide
CID 94109320
1-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122090400
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570
1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122090578

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122090658) is 1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)Nc2ccnn2Cc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NYJPBKJXLVCCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4/c18-17(19,20)28-13-3-1-11(2-4-13)9-24-14(5-7-21-24)22-16(27)23-8-6-12(10-23)15(25)26/h1-5,7,12H,6,8-10H2,(H,22,27)(H,25,26).
What are the key properties of 1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 398.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122090658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).