1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide

C23H27N5O3 — CID 86904211

IUPAC1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCC(NC(C)(C)CNC(=O)c1cn(C)nc1-c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C23H27N5O3/c1-16(17-8-6-5-7-9-17)25-23(2,3)15-24-22(29)20-14-27(4)26-21(20)18-10-12-19(13-11-18)28(30)31/h5-14,16,25H,15H2,1-4H3,(H,24,29)
InChIKeyRWUCKWMOSQCFKW-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.85
Rot. Bonds8

About 1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide

1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 86904211) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID86904211
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCC(NC(C)(C)CNC(=O)c1cn(C)nc1-c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C23H27N5O3/c1-16(17-8-6-5-7-9-17)25-23(2,3)15-24-22(29)20-14-27(4)26-21(20)18-10-12-19(13-11-18)28(30)31/h5-14,16,25H,15H2,1-4H3,(H,24,29)
InChIKeyRWUCKWMOSQCFKW-UHFFFAOYSA-N
XLogP3.85
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.85
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

4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229999
1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119510745
1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 119386681
cis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677078
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 86968529
1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide
CID 119460752
1-methyl-3-(4-nitrophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide
CID 86968975
N-(3-carbamoyl-4-fluorophenyl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 94491182
1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 43145864
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 167809163
(2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol
CID 103784100
2-(5-nitro-2-oxo-1-pyridinyl)-N-[(1R)-1-phenylethyl]acetamide
CID 7890378

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide (CID 86904211) is 1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide is CC(NC(C)(C)CNC(=O)c1cn(C)nc1-c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is RWUCKWMOSQCFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-16(17-8-6-5-7-9-17)25-23(2,3)15-24-22(29)20-14-27(4)26-21(20)18-10-12-19(13-11-18)28(30)31/h5-14,16,25H,15H2,1-4H3,(H,24,29).
What are the key properties of 1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide?
1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86904211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).