2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde

C27H30FN5O — CID 174516355

IUPAC2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde
SMILESCC1=NN(c2ccc(F)c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)c2)C(C=O)C1
InChIInChI=1S/C27H30FN5O/c1-19-6-8-24-26(29-19)4-3-5-27(24)32-14-12-31(13-15-32)11-10-21-17-22(7-9-25(21)28)33-23(18-34)16-20(2)30-33/h3-9,17-18,23H,10-16H2,1-2H3
InChIKeyBIRBTEHZPBMYSS-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.20
Rot. Bonds6

About 2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde

2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde (PubChem CID 174516355) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde
PubChem CID174516355
Molecular FormulaC27H30FN5O
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC Name2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde
SMILESCC1=NN(c2ccc(F)c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)c2)C(C=O)C1
InChIInChI=1S/C27H30FN5O/c1-19-6-8-24-26(29-19)4-3-5-27(24)32-14-12-31(13-15-32)11-10-21-17-22(7-9-25(21)28)33-23(18-34)16-20(2)30-33/h3-9,17-18,23H,10-16H2,1-2H3
InChIKeyBIRBTEHZPBMYSS-UHFFFAOYSA-N
XLogP4.20
TPSA52.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde?
The IUPAC name of 2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde (CID 174516355) is 2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde.
What is the SMILES notation for 2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde?
The canonical SMILES for 2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde is CC1=NN(c2ccc(F)c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)c2)C(C=O)C1.
What is the InChIKey of 2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde?
The InChIKey is BIRBTEHZPBMYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O/c1-19-6-8-24-26(29-19)4-3-5-27(24)32-14-12-31(13-15-32)11-10-21-17-22(7-9-25(21)28)33-23(18-34)16-20(2)30-33/h3-9,17-18,23H,10-16H2,1-2H3.
What are the key properties of 2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde?
2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde has a molecular weight of 459.57 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde is sourced from PubChem (CID 174516355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).