N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

C21H29N5O3 — CID 52502885

IUPACN-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCC1CCN([C@H](CNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)C(C)C)CC1
InChIInChI=1S/C21H29N5O3/c1-15(2)20(24-10-8-16(3)9-11-24)13-22-21(27)17-12-23-25(14-17)18-4-6-19(7-5-18)26(28)29/h4-7,12,14-16,20H,8-11,13H2,1-3H3,(H,22,27)/t20-/m1/s1
InChIKeyZRRAEIKPBUZCID-HXUWFJFHSA-N
MW399.50 g/mol
LogP3.27
Rot. Bonds7

About N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 52502885) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID52502885
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCC1CCN([C@H](CNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)C(C)C)CC1
InChIInChI=1S/C21H29N5O3/c1-15(2)20(24-10-8-16(3)9-11-24)13-22-21(27)17-12-23-25(14-17)18-4-6-19(7-5-18)26(28)29/h4-7,12,14-16,20H,8-11,13H2,1-3H3,(H,22,27)/t20-/m1/s1
InChIKeyZRRAEIKPBUZCID-HXUWFJFHSA-N
XLogP3.27
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.27
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

N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 47045238
2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide
CID 60616193
2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide
CID 60621704
N-[(2R)-3-methyl-2-morpholin-4-ylbutyl]-4-nitrobenzamide
CID 30379685
N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119432211
[4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119562237
N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide
CID 51941754
[4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 111430040
1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
CID 119447389
N-(3-methylpiperidin-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 120556062
3-amino-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 119849842
N-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55699526

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 52502885) is N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is CC1CCN([C@H](CNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)C(C)C)CC1.
What is the InChIKey of N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is ZRRAEIKPBUZCID-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-15(2)20(24-10-8-16(3)9-11-24)13-22-21(27)17-12-23-25(14-17)18-4-6-19(7-5-18)26(28)29/h4-7,12,14-16,20H,8-11,13H2,1-3H3,(H,22,27)/t20-/m1/s1.
What are the key properties of N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 52502885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).