3-[4-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde

C21H22N4O — CID 145062838

IUPAC3-[4-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde
SMILESCc1cc(-c2cnn(Cc3ccccc3)c2)cc(C2CCN(C=O)C2)n1
InChIInChI=1S/C21H22N4O/c1-16-9-19(10-21(23-16)18-7-8-24(13-18)15-26)20-11-22-25(14-20)12-17-5-3-2-4-6-17/h2-6,9-11,14-15,18H,7-8,12-13H2,1H3
InChIKeyMXIBMHCCDDVPGJ-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.25
Rot. Bonds5

About 3-[4-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde

3-[4-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde (PubChem CID 145062838) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[4-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[4-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde
PubChem CID145062838
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name3-[4-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde
SMILESCc1cc(-c2cnn(Cc3ccccc3)c2)cc(C2CCN(C=O)C2)n1
InChIInChI=1S/C21H22N4O/c1-16-9-19(10-21(23-16)18-7-8-24(13-18)15-26)20-11-22-25(14-20)12-17-5-3-2-4-6-17/h2-6,9-11,14-15,18H,7-8,12-13H2,1H3
InChIKeyMXIBMHCCDDVPGJ-UHFFFAOYSA-N
XLogP3.25
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde
CID 145062998
3-[6-methyl-4-(6-methyl-3-pyridinyl)-2-pyridinyl]pyrrolidine-1-carbaldehyde
CID 145062803
1-[4-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
CID 92618153
5-[2-methyl-6-[(3S)-1-(2-phenylethyl)piperidin-3-yl]-4-pyridinyl]pyrimidin-2-amine
CID 95813876
cyclopentyl-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]methanone
CID 124980635
1-benzyl-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole
CID 47012747
5-(1-benzylpyrazol-4-yl)-1-methyl-4-(1-methylpyrazol-4-yl)pyridin-2-one
CID 135355148
2,8-dimethyl-3-[[(3R)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 95814038
6-(1-benzylpyrazol-4-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine
CID 143183374
(1,3-dimethylpyrazol-4-yl)-[(3R)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]methanone
CID 95813935
6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one
CID 137373920
(5-methyl-1H-indazol-3-yl)-[(3R)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 95834667

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 3-[4-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde (CID 145062838) is 3-[4-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-[4-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-[4-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde is Cc1cc(-c2cnn(Cc3ccccc3)c2)cc(C2CCN(C=O)C2)n1.
What is the InChIKey of 3-[4-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde?
The InChIKey is MXIBMHCCDDVPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-16-9-19(10-21(23-16)18-7-8-24(13-18)15-26)20-11-22-25(14-20)12-17-5-3-2-4-6-17/h2-6,9-11,14-15,18H,7-8,12-13H2,1H3.
What are the key properties of 3-[4-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde?
3-[4-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde has a molecular weight of 346.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 145062838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).