(4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol

C18H23ClN4O3 — CID 133441485

IUPAC(4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol
SMILESCCc1nn(C)c(N2CCC(C(O)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23ClN4O3/c1-3-15-16(23(25)26)18(21(2)20-15)22-10-8-13(9-11-22)17(24)12-4-6-14(19)7-5-12/h4-7,13,17,24H,3,8-11H2,1-2H3
InChIKeyHTXFULUIZDDQCC-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.49
Rot. Bonds5

About (4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol

(4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol (PubChem CID 133441485) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol
PubChem CID133441485
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name(4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol
SMILESCCc1nn(C)c(N2CCC(C(O)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23ClN4O3/c1-3-15-16(23(25)26)18(21(2)20-15)22-10-8-13(9-11-22)17(24)12-4-6-14(19)7-5-12/h4-7,13,17,24H,3,8-11H2,1-2H3
InChIKeyHTXFULUIZDDQCC-UHFFFAOYSA-N
XLogP3.49
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.49
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

2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66016624
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane
CID 133423341
(4-chlorophenyl)-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]methanol
CID 133339156
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine
CID 133441340
[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 133441149
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine
CID 133423532
(4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol
CID 133437706
1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine
CID 133424272
3-cyclopropyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
CID 66015652
3-ethyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidine
CID 133440986
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776507
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid
CID 66015149

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol?
The IUPAC name of (4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol (CID 133441485) is (4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol.
What is the SMILES notation for (4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol?
The canonical SMILES for (4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol is CCc1nn(C)c(N2CCC(C(O)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of (4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol?
The InChIKey is HTXFULUIZDDQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-3-15-16(23(25)26)18(21(2)20-15)22-10-8-13(9-11-22)17(24)12-4-6-14(19)7-5-12/h4-7,13,17,24H,3,8-11H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol?
(4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol has a molecular weight of 378.86 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol is sourced from PubChem (CID 133441485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).