4-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-nitrobenzamide

C19H16ClFN4O3 — CID 55578069

IUPAC4-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-nitrobenzamide
SMILESCc1c(C(C)NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H16ClFN4O3/c1-11(23-19(26)16-8-3-13(20)9-18(16)25(27)28)17-10-22-24(12(17)2)15-6-4-14(21)5-7-15/h3-11H,1-2H3,(H,23,26)
InChIKeyJVHBNQBAFJURDJ-UHFFFAOYSA-N
MW402.81 g/mol
LogP4.37
Rot. Bonds5

About 4-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-nitrobenzamide

4-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-nitrobenzamide (PubChem CID 55578069) has the molecular formula C19H16ClFN4O3 and a molecular weight of 402.81 g/mol. Its IUPAC name is 4-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-nitrobenzamide
PubChem CID55578069
Molecular FormulaC19H16ClFN4O3
Molecular Weight402.81 g/mol
Exact Mass402.09
IUPAC Name4-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-nitrobenzamide
SMILESCc1c(C(C)NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H16ClFN4O3/c1-11(23-19(26)16-8-3-13(20)9-18(16)25(27)28)17-10-22-24(12(17)2)15-6-4-14(21)5-7-15/h3-11H,1-2H3,(H,23,26)
InChIKeyJVHBNQBAFJURDJ-UHFFFAOYSA-N
XLogP4.37
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 54.37
H-Bond Donors ≤ 51
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

N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55592791
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-nitrofuran-2-carboxamide
CID 47024710
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
2-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]pyridine-4-carboxamide
CID 55592587
6-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]pyridine-3-carboxamide
CID 134034869
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55578970
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1-methyl-2-oxoquinoline-4-carboxamide
CID 55761547
N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide
CID 9220064
4-(carbamoylamino)-N-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]benzamide
CID 51938669
N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 55578660
4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
CID 108737296

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-nitrobenzamide (CID 55578069) is 4-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-nitrobenzamide is Cc1c(C(C)NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cnn1-c1ccc(F)cc1.
What is the InChIKey of 4-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-nitrobenzamide?
The InChIKey is JVHBNQBAFJURDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O3/c1-11(23-19(26)16-8-3-13(20)9-18(16)25(27)28)17-10-22-24(12(17)2)15-6-4-14(21)5-7-15/h3-11H,1-2H3,(H,23,26).
What are the key properties of 4-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-nitrobenzamide?
4-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-nitrobenzamide has a molecular weight of 402.81 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-nitrobenzamide is sourced from PubChem (CID 55578069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).