4-fluoro-N-[1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]pyrazol-4-yl]benzamide

C21H21FN4O2 — CID 92634672

IUPAC4-fluoro-N-[1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]pyrazol-4-yl]benzamide
SMILESCc1cccc(CCNC(=O)Cn2cc(NC(=O)c3ccc(F)cc3)cn2)c1
InChIInChI=1S/C21H21FN4O2/c1-15-3-2-4-16(11-15)9-10-23-20(27)14-26-13-19(12-24-26)25-21(28)17-5-7-18(22)8-6-17/h2-8,11-13H,9-10,14H2,1H3,(H,23,27)(H,25,28)
InChIKeyYJOJNUPWGGKKDS-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.94
Rot. Bonds7

About 4-fluoro-N-[1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]pyrazol-4-yl]benzamide

4-fluoro-N-[1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]pyrazol-4-yl]benzamide (PubChem CID 92634672) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 4-fluoro-N-[1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]pyrazol-4-yl]benzamide
PubChem CID92634672
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name4-fluoro-N-[1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]pyrazol-4-yl]benzamide
SMILESCc1cccc(CCNC(=O)Cn2cc(NC(=O)c3ccc(F)cc3)cn2)c1
InChIInChI=1S/C21H21FN4O2/c1-15-3-2-4-16(11-15)9-10-23-20(27)14-26-13-19(12-24-26)25-21(28)17-5-7-18(22)8-6-17/h2-8,11-13H,9-10,14H2,1H3,(H,23,27)(H,25,28)
InChIKeyYJOJNUPWGGKKDS-UHFFFAOYSA-N
XLogP2.94
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]pyrazol-4-yl]pyridine-2-carboxamide
CID 92634671
4-fluoro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338140
N-(4-fluorophenyl)-1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]-2-oxopyridine-3-carboxamide
CID 92635156
N-[2-(4-fluorophenyl)ethyl]-2-(3-methylphenyl)acetamide
CID 6468714
4-cyano-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 39853571
2-(4-fluorophenyl)-N-[3-(3-methylphenyl)propyl]acetamide
CID 84505459
4-(aminomethyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 119333445
2,5-dimethyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336310
N-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 112993407
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbenzamide
CID 19412652
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526559
N-[1-(ethoxymethyl)pyrazol-4-yl]-4-fluorobenzamide
CID 19340648

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]pyrazol-4-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]pyrazol-4-yl]benzamide (CID 92634672) is 4-fluoro-N-[1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]pyrazol-4-yl]benzamide is Cc1cccc(CCNC(=O)Cn2cc(NC(=O)c3ccc(F)cc3)cn2)c1.
What is the InChIKey of 4-fluoro-N-[1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]pyrazol-4-yl]benzamide?
The InChIKey is YJOJNUPWGGKKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-15-3-2-4-16(11-15)9-10-23-20(27)14-26-13-19(12-24-26)25-21(28)17-5-7-18(22)8-6-17/h2-8,11-13H,9-10,14H2,1H3,(H,23,27)(H,25,28).
What are the key properties of 4-fluoro-N-[1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]pyrazol-4-yl]benzamide?
4-fluoro-N-[1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]pyrazol-4-yl]benzamide has a molecular weight of 380.42 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[2-[2-(3-methylphenyl)ethylamino]-2-oxoethyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 92634672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).