(2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone

C15H16N4O4 — CID 99855955

IUPAC(2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCn1cc([C@H]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3O)C2)cn1
InChIInChI=1S/C15H16N4O4/c1-17-8-11(7-16-17)10-4-5-18(9-10)15(21)13-3-2-12(19(22)23)6-14(13)20/h2-3,6-8,10,20H,4-5,9H2,1H3/t10-/m0/s1
InChIKeyXPCLDYPRNLNQIU-JTQLQIEISA-N
MW316.32 g/mol
LogP1.66
Rot. Bonds3

About (2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone

(2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 99855955) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is (2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID99855955
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name(2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCn1cc([C@H]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3O)C2)cn1
InChIInChI=1S/C15H16N4O4/c1-17-8-11(7-16-17)10-4-5-18(9-10)15(21)13-3-2-12(19(22)23)6-14(13)20/h2-3,6-8,10,20H,4-5,9H2,1H3/t10-/m0/s1
InChIKeyXPCLDYPRNLNQIU-JTQLQIEISA-N
XLogP1.66
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-fluoro-2-(trifluoromethyl)phenyl]-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 124571570
4-(1-methylpyrazol-4-yl)-1-(4-nitrophenyl)piperidine
CID 133300632
(2-hydroxy-4-nitrophenyl)-(3-imidazol-1-yl-4-methylpiperidin-1-yl)methanone
CID 86798329
indolizin-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 126792701
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
(3S)-N-(4-acetyl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124568170
[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone
CID 122138150
(2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone
CID 86798356
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
2-amino-1-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 120597079
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone (CID 99855955) is (2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone is Cn1cc([C@H]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3O)C2)cn1.
What is the InChIKey of (2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is XPCLDYPRNLNQIU-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16N4O4/c1-17-8-11(7-16-17)10-4-5-18(9-10)15(21)13-3-2-12(19(22)23)6-14(13)20/h2-3,6-8,10,20H,4-5,9H2,1H3/t10-/m0/s1.
What are the key properties of (2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
(2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 316.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99855955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).