N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

C18H23N5O3 — CID 31846735

IUPACN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCN(Cc1cnn(C)c1)C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H23N5O3/c1-20(12-14-11-19-21(2)13-14)18(24)15-7-9-22(10-8-15)16-5-3-4-6-17(16)23(25)26/h3-6,11,13,15H,7-10,12H2,1-2H3
InChIKeyXIENCDWCEWWOKJ-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.20
Rot. Bonds5

About N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 31846735) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
PubChem CID31846735
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCN(Cc1cnn(C)c1)C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H23N5O3/c1-20(12-14-11-19-21(2)13-14)18(24)15-7-9-22(10-8-15)16-5-3-4-6-17(16)23(25)26/h3-6,11,13,15H,7-10,12H2,1-2H3
InChIKeyXIENCDWCEWWOKJ-UHFFFAOYSA-N
XLogP2.20
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
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-methylpyrazol-4-yl)-1-(2-nitrophenyl)piperidine
CID 133279989
4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63784679
2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 55915888
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9431366
1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 118755188
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 31843222
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 31921150
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
1-(2-ethylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51266510
N-(4-carbamoylphenyl)-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 47064625
(3R)-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 94099738

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (CID 31846735) is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is CN(Cc1cnn(C)c1)C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is XIENCDWCEWWOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-20(12-14-11-19-21(2)13-14)18(24)15-7-9-22(10-8-15)16-5-3-4-6-17(16)23(25)26/h3-6,11,13,15H,7-10,12H2,1-2H3.
What are the key properties of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 31846735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).