5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde

C16H21N3O2 — CID 61424993

IUPAC5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
SMILESCCCN(CCO)c1c(C=O)c(C)nn1-c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-3-9-18(10-11-20)16-15(12-21)13(2)17-19(16)14-7-5-4-6-8-14/h4-8,12,20H,3,9-11H2,1-2H3
InChIKeyCPGORGNHLNRRDS-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.20
Rot. Bonds7

About 5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde

5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde (PubChem CID 61424993) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
PubChem CID61424993
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
SMILESCCCN(CCO)c1c(C=O)c(C)nn1-c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-3-9-18(10-11-20)16-15(12-21)13(2)17-19(16)14-7-5-4-6-8-14/h4-8,12,20H,3,9-11H2,1-2H3
InChIKeyCPGORGNHLNRRDS-UHFFFAOYSA-N
XLogP2.20
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde (CID 61424993) is 5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde is CCCN(CCO)c1c(C=O)c(C)nn1-c1ccccc1.
What is the InChIKey of 5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is CPGORGNHLNRRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-9-18(10-11-20)16-15(12-21)13(2)17-19(16)14-7-5-4-6-8-14/h4-8,12,20H,3,9-11H2,1-2H3.
What are the key properties of 5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde?
5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 287.36 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxyethyl(propyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 61424993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).