3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde

C17H23N3O — CID 43269732

IUPAC3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde
SMILESCCCN(c1c(C=O)c(C)nn1-c1ccccc1)C(C)C
InChIInChI=1S/C17H23N3O/c1-5-11-19(13(2)3)17-16(12-21)14(4)18-20(17)15-9-7-6-8-10-15/h6-10,12-13H,5,11H2,1-4H3
InChIKeyOLOFONBBENDLGQ-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.62
Rot. Bonds6

About 3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde

3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde (PubChem CID 43269732) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde
PubChem CID43269732
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde
SMILESCCCN(c1c(C=O)c(C)nn1-c1ccccc1)C(C)C
InChIInChI=1S/C17H23N3O/c1-5-11-19(13(2)3)17-16(12-21)14(4)18-20(17)15-9-7-6-8-10-15/h6-10,12-13H,5,11H2,1-4H3
InChIKeyOLOFONBBENDLGQ-UHFFFAOYSA-N
XLogP3.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.62
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

5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 61424993
4-(chloromethyl)-3-methyl-1-phenyl-N-propan-2-yl-N-propylpyrazol-5-amine
CID 43269808
5-[ethyl(2-hydroxyethyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 60979842
3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde
CID 60890620
5-[cyclopropylmethyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 60984635
4-(aminomethyl)-N,3-dimethyl-1-phenyl-N-propan-2-ylpyrazol-5-amine
CID 43122262
4-(ethylaminomethyl)-N,3-dimethyl-1-phenyl-N-propan-2-ylpyrazol-5-amine
CID 43280900
3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde
CID 20983399
5-(2-ethoxyethoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 46398505
4-(2-aminoethyl)-N-ethyl-3-methyl-1-phenyl-N-propylpyrazol-5-amine
CID 63783051
5-[butyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carboxylic acid
CID 28952087
ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate
CID 62085446

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde?
The IUPAC name of 3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde (CID 43269732) is 3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde is CCCN(c1c(C=O)c(C)nn1-c1ccccc1)C(C)C.
What is the InChIKey of 3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde?
The InChIKey is OLOFONBBENDLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-5-11-19(13(2)3)17-16(12-21)14(4)18-20(17)15-9-7-6-8-10-15/h6-10,12-13H,5,11H2,1-4H3.
What are the key properties of 3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde?
3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde has a molecular weight of 285.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde is sourced from PubChem (CID 43269732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).