(3S)-3-[4-(dimethylamino)phenyl]-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbaldehyde

C22H21N3O — CID 765180

IUPAC(3S)-3-[4-(dimethylamino)phenyl]-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbaldehyde
SMILESCN(C)c1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C=O)cc1
InChIInChI=1S/C22H21N3O/c1-24(2)20-11-9-17(10-12-20)22-14-21(23-25(22)15-26)19-8-7-16-5-3-4-6-18(16)13-19/h3-13,15,22H,14H2,1-2H3/t22-/m0/s1
InChIKeyFDPONJJLQZLEFM-QFIPXVFZSA-N
MW343.43 g/mol
LogP4.21
Rot. Bonds4

About (3S)-3-[4-(dimethylamino)phenyl]-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbaldehyde

(3S)-3-[4-(dimethylamino)phenyl]-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbaldehyde (PubChem CID 765180) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is (3S)-3-[4-(dimethylamino)phenyl]-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbaldehyde.

Molecular Properties

Compound Name(3S)-3-[4-(dimethylamino)phenyl]-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbaldehyde
PubChem CID765180
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name(3S)-3-[4-(dimethylamino)phenyl]-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbaldehyde
SMILESCN(C)c1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C=O)cc1
InChIInChI=1S/C22H21N3O/c1-24(2)20-11-9-17(10-12-20)22-14-21(23-25(22)15-26)19-8-7-16-5-3-4-6-18(16)13-19/h3-13,15,22H,14H2,1-2H3/t22-/m0/s1
InChIKeyFDPONJJLQZLEFM-QFIPXVFZSA-N
XLogP4.21
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazole-2-carbaldehyde
CID 3453890
(3R)-3-(4-methoxyphenyl)-2-methyl-5-naphthalen-2-yl-3,4-dihydropyrazole
CID 6925478
N,N-dimethyl-4-[2-(4-naphthalen-2-yl-5-phenyldiazenyl-1,3-thiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 16736473
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimethylaniline
CID 2729182
N,N-dimethyl-4-naphthalen-2-ylaniline
CID 46854357
(5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 127050472
1-[(3S)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 879557
3-(4-fluorophenyl)-2-(4-methylphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole
CID 134613023
2-chloro-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 5019320
N,N-dimethyl-4-[2-phenyl-5-[4-[[2,4,5-tris[[4-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]methoxy]phenyl]-3,4-dihydropyrazol-3-yl]aniline
CID 42645863
1-[3-(3,4-dichlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 91095022
3-phenyl-5-[3-(pyridin-4-ylamino)phenyl]-3,4-dihydropyrazole-2-carbaldehyde
CID 155806429

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(dimethylamino)phenyl]-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbaldehyde?
The IUPAC name of (3S)-3-[4-(dimethylamino)phenyl]-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbaldehyde (CID 765180) is (3S)-3-[4-(dimethylamino)phenyl]-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbaldehyde.
What is the SMILES notation for (3S)-3-[4-(dimethylamino)phenyl]-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbaldehyde?
The canonical SMILES for (3S)-3-[4-(dimethylamino)phenyl]-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbaldehyde is CN(C)c1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C=O)cc1.
What is the InChIKey of (3S)-3-[4-(dimethylamino)phenyl]-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbaldehyde?
The InChIKey is FDPONJJLQZLEFM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21N3O/c1-24(2)20-11-9-17(10-12-20)22-14-21(23-25(22)15-26)19-8-7-16-5-3-4-6-18(16)13-19/h3-13,15,22H,14H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-3-[4-(dimethylamino)phenyl]-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbaldehyde?
(3S)-3-[4-(dimethylamino)phenyl]-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbaldehyde has a molecular weight of 343.43 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(dimethylamino)phenyl]-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbaldehyde is sourced from PubChem (CID 765180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).