[4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone

C17H20N4O4 — CID 111430040

IUPAC[4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)CC1
InChIInChI=1S/C17H20N4O4/c1-12(22)13-6-8-19(9-7-13)17(23)14-10-18-20(11-14)15-2-4-16(5-3-15)21(24)25/h2-5,10-13,22H,6-9H2,1H3
InChIKeyLGKXTMZYAWFZGP-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.01
Rot. Bonds4

About [4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone

[4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone (PubChem CID 111430040) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is [4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
PubChem CID111430040
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name[4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)CC1
InChIInChI=1S/C17H20N4O4/c1-12(22)13-6-8-19(9-7-13)17(23)14-10-18-20(11-14)15-2-4-16(5-3-15)21(24)25/h2-5,10-13,22H,6-9H2,1H3
InChIKeyLGKXTMZYAWFZGP-UHFFFAOYSA-N
XLogP2.01
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.01
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

[4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119562237
(3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119578902
[4-(1-hydroxyethyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 113238255
(2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122115499
[1-(2-chlorophenyl)pyrazol-4-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429744
4-[1-(4-nitrophenyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119240073
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 55699983
(2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119472078
(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835769
N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 52502885
N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 47045238
N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 51117901

Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
The IUPAC name of [4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone (CID 111430040) is [4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
The canonical SMILES for [4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone is CC(O)C1CCN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)CC1.
What is the InChIKey of [4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
The InChIKey is LGKXTMZYAWFZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-12(22)13-6-8-19(9-7-13)17(23)14-10-18-20(11-14)15-2-4-16(5-3-15)21(24)25/h2-5,10-13,22H,6-9H2,1H3.
What are the key properties of [4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone?
[4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone has a molecular weight of 344.37 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 111430040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).