4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide

C27H25N5O3 — CID 42063019

IUPAC4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H25N5O3/c33-27(29-23-12-13-23)21-11-14-24(25(15-21)32(34)35)28-16-22-18-31(17-19-7-3-1-4-8-19)30-26(22)20-9-5-2-6-10-20/h1-11,14-15,18,23,28H,12-13,16-17H2,(H,29,33)
InChIKeyFHTDZKBYBAVIQX-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.01
Rot. Bonds9

About 4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide

4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide (PubChem CID 42063019) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide
PubChem CID42063019
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H25N5O3/c33-27(29-23-12-13-23)21-11-14-24(25(15-21)32(34)35)28-16-22-18-31(17-19-7-3-1-4-8-19)30-26(22)20-9-5-2-6-10-20/h1-11,14-15,18,23,28H,12-13,16-17H2,(H,29,33)
InChIKeyFHTDZKBYBAVIQX-UHFFFAOYSA-N
XLogP5.01
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.01
H-Bond Donors ≤ 52
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

N-cyclopropyl-4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrobenzamide
CID 133405570
4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453893
N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide
CID 133439652
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 25488874
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 24513186
N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 60552891
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide
CID 46508773
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride
CID 119459195
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]cyclopropanecarboxamide
CID 17454174
N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide
CID 51300912
N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide
CID 47983492
N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide
CID 26691349

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide?
The IUPAC name of 4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide (CID 42063019) is 4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide.
What is the SMILES notation for 4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide?
The canonical SMILES for 4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide is O=C(NC1CC1)c1ccc(NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide?
The InChIKey is FHTDZKBYBAVIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c33-27(29-23-12-13-23)21-11-14-24(25(15-21)32(34)35)28-16-22-18-31(17-19-7-3-1-4-8-19)30-26(22)20-9-5-2-6-10-20/h1-11,14-15,18,23,28H,12-13,16-17H2,(H,29,33).
What are the key properties of 4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide?
4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide has a molecular weight of 467.53 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide is sourced from PubChem (CID 42063019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).