3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde

C28H26FN5O — CID 155810119

IUPAC3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(N(C)Cc2ccccc2)c1C1CC(c2ccc(F)cc2)=NN1C=O
InChIInChI=1S/C28H26FN5O/c1-20-27(26-17-25(31-33(26)19-35)22-13-15-23(29)16-14-22)28(32(2)18-21-9-5-3-6-10-21)34(30-20)24-11-7-4-8-12-24/h3-16,19,26H,17-18H2,1-2H3
InChIKeyAQAVZEYPIGKPDQ-UHFFFAOYSA-N
MW467.55 g/mol
LogP5.26
Rot. Bonds7

About 3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde

3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde (PubChem CID 155810119) has the molecular formula C28H26FN5O and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde.

Molecular Properties

Compound Name3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde
PubChem CID155810119
Molecular FormulaC28H26FN5O
Molecular Weight467.55 g/mol
Exact Mass467.21
IUPAC Name3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(N(C)Cc2ccccc2)c1C1CC(c2ccc(F)cc2)=NN1C=O
InChIInChI=1S/C28H26FN5O/c1-20-27(26-17-25(31-33(26)19-35)22-13-15-23(29)16-14-22)28(32(2)18-21-9-5-3-6-10-21)34(30-20)24-11-7-4-8-12-24/h3-16,19,26H,17-18H2,1-2H3
InChIKeyAQAVZEYPIGKPDQ-UHFFFAOYSA-N
XLogP5.26
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The IUPAC name of 3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde (CID 155810119) is 3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde.
What is the SMILES notation for 3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The canonical SMILES for 3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde is Cc1nn(-c2ccccc2)c(N(C)Cc2ccccc2)c1C1CC(c2ccc(F)cc2)=NN1C=O.
What is the InChIKey of 3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The InChIKey is AQAVZEYPIGKPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O/c1-20-27(26-17-25(31-33(26)19-35)22-13-15-23(29)16-14-22)28(32(2)18-21-9-5-3-6-10-21)34(30-20)24-11-7-4-8-12-24/h3-16,19,26H,17-18H2,1-2H3.
What are the key properties of 3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde?
3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde has a molecular weight of 467.55 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[benzyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde is sourced from PubChem (CID 155810119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).