3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde

C15H17N3O — CID 84617595

IUPAC3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccc(N3CCCC3)cc2)cc1C=O
InChIInChI=1S/C15H17N3O/c1-12-13(11-19)10-18(16-12)15-6-4-14(5-7-15)17-8-2-3-9-17/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyMAABDWOTMSLFJT-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.59
Rot. Bonds3

About 3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde

3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde (PubChem CID 84617595) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde
PubChem CID84617595
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccc(N3CCCC3)cc2)cc1C=O
InChIInChI=1S/C15H17N3O/c1-12-13(11-19)10-18(16-12)15-6-4-14(5-7-15)17-8-2-3-9-17/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyMAABDWOTMSLFJT-UHFFFAOYSA-N
XLogP2.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(4-morpholin-4-ylphenyl)pyrazole-4-carbaldehyde
CID 84617613
2-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 958834
1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate
CID 159699408
1-(3-chloro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617551
3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 104508632
5-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylic acid
CID 165453145
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
1-(6-chloro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde
CID 170175407
2-chloro-4-pyrrolidin-1-ylbenzaldehyde
CID 7148620
4-(4-pyrrolidin-1-ylphenoxy)benzaldehyde
CID 82275259
1-(3-fluoro-2-pyridinyl)-3-methylpyrazole-4-carbaldehyde
CID 58268608

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde (CID 84617595) is 3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde is Cc1nn(-c2ccc(N3CCCC3)cc2)cc1C=O.
What is the InChIKey of 3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is MAABDWOTMSLFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-12-13(11-19)10-18(16-12)15-6-4-14(5-7-15)17-8-2-3-9-17/h4-7,10-11H,2-3,8-9H2,1H3.
What are the key properties of 3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde?
3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 255.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 84617595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).