4-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1,5-dihydropyrazole-5-carbaldehyde

C17H23FN2O2 — CID 174549454

IUPAC4-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1,5-dihydropyrazole-5-carbaldehyde
SMILESCCOc1ccc(CC2=C(C)N(C(C)C)NC2C=O)cc1F
InChIInChI=1S/C17H23FN2O2/c1-5-22-17-7-6-13(9-15(17)18)8-14-12(4)20(11(2)3)19-16(14)10-21/h6-7,9-11,16,19H,5,8H2,1-4H3
InChIKeyOBRAPNHKQSCFFV-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.84
Rot. Bonds6

About 4-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1,5-dihydropyrazole-5-carbaldehyde

4-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1,5-dihydropyrazole-5-carbaldehyde (PubChem CID 174549454) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1,5-dihydropyrazole-5-carbaldehyde.

Molecular Properties

Compound Name4-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1,5-dihydropyrazole-5-carbaldehyde
PubChem CID174549454
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name4-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1,5-dihydropyrazole-5-carbaldehyde
SMILESCCOc1ccc(CC2=C(C)N(C(C)C)NC2C=O)cc1F
InChIInChI=1S/C17H23FN2O2/c1-5-22-17-7-6-13(9-15(17)18)8-14-12(4)20(11(2)3)19-16(14)10-21/h6-7,9-11,16,19H,5,8H2,1-4H3
InChIKeyOBRAPNHKQSCFFV-UHFFFAOYSA-N
XLogP2.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethoxy-3-fluorophenyl)methyl]azetidine
CID 82283901
5-(4-ethoxy-3-fluorophenyl)pentan-2-amine
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4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one
CID 90924207
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde
CID 115223071
1-(4-ethoxy-3-fluorophenyl)propan-2-one
CID 82491351
3-[(4-ethoxy-3-fluorophenyl)methyl]aniline
CID 116925771
4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine
CID 116924857
1-ethoxy-2-fluoro-4-methylbenzene
CID 21057749
4-but-3-enyl-1-ethoxy-2-fluorobenzene
CID 58719105
N-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine
CID 115118835
1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene
CID 95440368
1-[1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 120843364

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1,5-dihydropyrazole-5-carbaldehyde?
The IUPAC name of 4-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1,5-dihydropyrazole-5-carbaldehyde (CID 174549454) is 4-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1,5-dihydropyrazole-5-carbaldehyde.
What is the SMILES notation for 4-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1,5-dihydropyrazole-5-carbaldehyde?
The canonical SMILES for 4-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1,5-dihydropyrazole-5-carbaldehyde is CCOc1ccc(CC2=C(C)N(C(C)C)NC2C=O)cc1F.
What is the InChIKey of 4-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1,5-dihydropyrazole-5-carbaldehyde?
The InChIKey is OBRAPNHKQSCFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-5-22-17-7-6-13(9-15(17)18)8-14-12(4)20(11(2)3)19-16(14)10-21/h6-7,9-11,16,19H,5,8H2,1-4H3.
What are the key properties of 4-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1,5-dihydropyrazole-5-carbaldehyde?
4-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1,5-dihydropyrazole-5-carbaldehyde has a molecular weight of 306.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1,5-dihydropyrazole-5-carbaldehyde is sourced from PubChem (CID 174549454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).