1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C22H21N5O4 — CID 78884283

IUPAC1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1cccc(CN2CCCC2=O)c1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H21N5O4/c28-21-5-2-10-25(21)14-17-4-1-3-16(11-17)12-23-22(29)18-13-24-26(15-18)19-6-8-20(9-7-19)27(30)31/h1,3-4,6-9,11,13,15H,2,5,10,12,14H2,(H,23,29)
InChIKeyOWGNLCMQPZCOQO-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.83
Rot. Bonds7

About 1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide

1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 78884283) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID78884283
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1cccc(CN2CCCC2=O)c1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H21N5O4/c28-21-5-2-10-25(21)14-17-4-1-3-16(11-17)12-23-22(29)18-13-24-26(15-18)19-6-8-20(9-7-19)27(30)31/h1,3-4,6-9,11,13,15H,2,5,10,12,14H2,(H,23,29)
InChIKeyOWGNLCMQPZCOQO-UHFFFAOYSA-N
XLogP2.83
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 78884283) is 1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is O=C(NCc1cccc(CN2CCCC2=O)c1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is OWGNLCMQPZCOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c28-21-5-2-10-25(21)14-17-4-1-3-16(11-17)12-23-22(29)18-13-24-26(15-18)19-6-8-20(9-7-19)27(30)31/h1,3-4,6-9,11,13,15H,2,5,10,12,14H2,(H,23,29).
What are the key properties of 1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 419.44 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 78884283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).