(3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid

C20H22N8O4 — CID 67213237

IUPAC(3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)C[C@@H]1Nc1cncc(Nc2ccc(-c3cnn(C)c3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H22N8O4/c1-12-9-27(20(29)30)11-16(12)24-19-8-21-7-18(25-19)23-15-4-3-13(5-17(15)28(31)32)14-6-22-26(2)10-14/h3-8,10,12,16H,9,11H2,1-2H3,(H,29,30)(H2,23,24,25)/t12-,16+/m1/s1
InChIKeyWKGDCONXGHYKEK-WBMJQRKESA-N
MW438.45 g/mol
LogP2.94
Rot. Bonds6

About (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid

(3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 67213237) has the molecular formula C20H22N8O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID67213237
Molecular FormulaC20H22N8O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name(3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)C[C@@H]1Nc1cncc(Nc2ccc(-c3cnn(C)c3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H22N8O4/c1-12-9-27(20(29)30)11-16(12)24-19-8-21-7-18(25-19)23-15-4-3-13(5-17(15)28(31)32)14-6-22-26(2)10-14/h3-8,10,12,16H,9,11H2,1-2H3,(H,29,30)(H2,23,24,25)/t12-,16+/m1/s1
InChIKeyWKGDCONXGHYKEK-WBMJQRKESA-N
XLogP2.94
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate
CID 58303409
tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate
CID 90436708
2-(cyclobutylamino)-5-(1-methylpyrazol-4-yl)benzoic acid
CID 146095809
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline
CID 133411766
4-(3,5-dinitrophenyl)-1-methylpyrazole
CID 121277839
3-methyl-7-nitrocyclopenta[d]pyridazine
CID 71370752
2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde
CID 59599812
N-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19513014
4-[[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 138591121
(4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone
CID 118144097
N-(3-bromo-4-nitrophenyl)-1,2,5-trimethylpiperidin-4-amine
CID 82865025
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-1-carboxamide
CID 168793398

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid (CID 67213237) is (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)C[C@@H]1Nc1cncc(Nc2ccc(-c3cnn(C)c3)cc2[N+](=O)[O-])n1.
What is the InChIKey of (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is WKGDCONXGHYKEK-WBMJQRKESA-N. The full InChI is InChI=1S/C20H22N8O4/c1-12-9-27(20(29)30)11-16(12)24-19-8-21-7-18(25-19)23-15-4-3-13(5-17(15)28(31)32)14-6-22-26(2)10-14/h3-8,10,12,16H,9,11H2,1-2H3,(H,29,30)(H2,23,24,25)/t12-,16+/m1/s1.
What are the key properties of (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid?
(3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 438.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67213237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).