(4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone

C22H21FN4O3 — CID 118144097

IUPAC(4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone
SMILESCn1cc(-c2ccc(C3CCN(C(=O)c4ccc(F)c([N+](=O)[O-])c4)CC3)cc2)cn1
InChIInChI=1S/C22H21FN4O3/c1-25-14-19(13-24-25)16-4-2-15(3-5-16)17-8-10-26(11-9-17)22(28)18-6-7-20(23)21(12-18)27(29)30/h2-7,12-14,17H,8-11H2,1H3
InChIKeyVESXZCVEQTVUDJ-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.15
Rot. Bonds4

About (4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone

(4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone (PubChem CID 118144097) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is (4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone
PubChem CID118144097
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name(4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone
SMILESCn1cc(-c2ccc(C3CCN(C(=O)c4ccc(F)c([N+](=O)[O-])c4)CC3)cc2)cn1
InChIInChI=1S/C22H21FN4O3/c1-25-14-19(13-24-25)16-4-2-15(3-5-16)17-8-10-26(11-9-17)22(28)18-6-7-20(23)21(12-18)27(29)30/h2-7,12-14,17H,8-11H2,1H3
InChIKeyVESXZCVEQTVUDJ-UHFFFAOYSA-N
XLogP4.15
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-amino-4-methylphenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone
CID 118143965
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
(4-fluoro-3-nitrophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977656
1-(2-chloropyrimidin-5-yl)-2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]ethanone
CID 159907912
N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide
CID 118144152
[3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone
CID 63165483
2-methyl-N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]pyridine-4-carboxamide
CID 118144211
2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(1-propylazetidin-3-yl)ethanone
CID 160997400
[4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone
CID 69166796
2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-[2-(2-methylpropyl)pyrimidin-5-yl]ethanone
CID 147020163
6-(dimethylamino)-N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 118646018
N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-propan-2-ylpyrrolidine-3-carboxamide
CID 118146836

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone (CID 118144097) is (4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone is Cn1cc(-c2ccc(C3CCN(C(=O)c4ccc(F)c([N+](=O)[O-])c4)CC3)cc2)cn1.
What is the InChIKey of (4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone?
The InChIKey is VESXZCVEQTVUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-25-14-19(13-24-25)16-4-2-15(3-5-16)17-8-10-26(11-9-17)22(28)18-6-7-20(23)21(12-18)27(29)30/h2-7,12-14,17H,8-11H2,1H3.
What are the key properties of (4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone?
(4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone has a molecular weight of 408.43 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118144097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).