3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one

C16H19N5O3 — CID 133341123

IUPAC3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one
SMILESCc1ccc(NC2CCCN(c3ccn(C)n3)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O3/c1-11-5-6-12(14(10-11)21(23)24)17-13-4-3-8-20(16(13)22)15-7-9-19(2)18-15/h5-7,9-10,13,17H,3-4,8H2,1-2H3
InChIKeyUYIPIDRBSVSDBS-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.24
Rot. Bonds4

About 3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one

3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one (PubChem CID 133341123) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one.

Molecular Properties

Compound Name3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one
PubChem CID133341123
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one
SMILESCc1ccc(NC2CCCN(c3ccn(C)n3)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O3/c1-11-5-6-12(14(10-11)21(23)24)17-13-4-3-8-20(16(13)22)15-7-9-19(2)18-15/h5-7,9-10,13,17H,3-4,8H2,1-2H3
InChIKeyUYIPIDRBSVSDBS-UHFFFAOYSA-N
XLogP2.24
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.24
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

3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one
CID 127365592
N-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-5-nitrothiophene-2-carboxamide
CID 124607290
3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one
CID 133353914
(3R)-1-(1-methylpyrazol-3-yl)-3-[[(3R,4S)-4-methylthiolan-3-yl]amino]piperidin-2-one
CID 125142737
3-(1H-benzimidazol-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one
CID 133410505
2-[(2,5-dimethylphenyl)carbamoylamino]-3-methyl-N-[1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]pentanamide
CID 167748291
3-(1-tert-butylsulfanylpropan-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one
CID 84595384
3-[[cyclopropyl(phenyl)methyl]amino]-1-(1-methylpyrazol-3-yl)piperidin-2-one
CID 91646998
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid
CID 106257127
1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one
CID 64667803
2-methyl-N-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]prop-2-ene-1-sulfonamide
CID 124621585
5-ethyl-N-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]furan-2-carboxamide
CID 97059329

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one?
The IUPAC name of 3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one (CID 133341123) is 3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one.
What is the SMILES notation for 3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one?
The canonical SMILES for 3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one is Cc1ccc(NC2CCCN(c3ccn(C)n3)C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one?
The InChIKey is UYIPIDRBSVSDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-11-5-6-12(14(10-11)21(23)24)17-13-4-3-8-20(16(13)22)15-7-9-19(2)18-15/h5-7,9-10,13,17H,3-4,8H2,1-2H3.
What are the key properties of 3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one?
3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one has a molecular weight of 329.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one is sourced from PubChem (CID 133341123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).