2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C25H30FN3O — CID 42845206

IUPAC2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CN(C)C3CCCCC3)C(c3ccccc3F)C2)cc1
InChIInChI=1S/C25H30FN3O/c1-18-12-14-19(15-13-18)23-16-24(21-10-6-7-11-22(21)26)29(27-23)25(30)17-28(2)20-8-4-3-5-9-20/h6-7,10-15,20,24H,3-5,8-9,16-17H2,1-2H3
InChIKeyDDTLEKYCPOOFLV-UHFFFAOYSA-N
MW407.53 g/mol
LogP5.08
Rot. Bonds5

About 2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 42845206) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is 2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID42845206
Molecular FormulaC25H30FN3O
Molecular Weight407.53 g/mol
Exact Mass407.24
IUPAC Name2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CN(C)C3CCCCC3)C(c3ccccc3F)C2)cc1
InChIInChI=1S/C25H30FN3O/c1-18-12-14-19(15-13-18)23-16-24(21-10-6-7-11-22(21)26)29(27-23)25(30)17-28(2)20-8-4-3-5-9-20/h6-7,10-15,20,24H,3-5,8-9,16-17H2,1-2H3
InChIKeyDDTLEKYCPOOFLV-UHFFFAOYSA-N
XLogP5.08
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl(methyl)amino]-1-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229896
1-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclohexyl(methyl)amino]ethanone
CID 42844553
1-[5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 46154155
5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7058553
2-[ethyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030031
N-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 93129765
1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 98632075
2-[cyclohexyl(methyl)amino]-1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031183
N-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 83283443
1-[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7172762
[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 3760620
N-[2-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
CID 83289067

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 42845206) is 2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2=NN(C(=O)CN(C)C3CCCCC3)C(c3ccccc3F)C2)cc1.
What is the InChIKey of 2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is DDTLEKYCPOOFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O/c1-18-12-14-19(15-13-18)23-16-24(21-10-6-7-11-22(21)26)29(27-23)25(30)17-28(2)20-8-4-3-5-9-20/h6-7,10-15,20,24H,3-5,8-9,16-17H2,1-2H3.
What are the key properties of 2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 407.53 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 42845206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).