5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde

C14H17N3O3 — CID 82360596

IUPAC5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde
SMILESCOc1cccc(-c2nn(CCCO)c(N)c2C=O)c1
InChIInChI=1S/C14H17N3O3/c1-20-11-5-2-4-10(8-11)13-12(9-19)14(15)17(16-13)6-3-7-18/h2,4-5,8-9,18H,3,6-7,15H2,1H3
InChIKeyBOTBBXZZPWWSLC-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.34
Rot. Bonds6

About 5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde

5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde (PubChem CID 82360596) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde
PubChem CID82360596
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde
SMILESCOc1cccc(-c2nn(CCCO)c(N)c2C=O)c1
InChIInChI=1S/C14H17N3O3/c1-20-11-5-2-4-10(8-11)13-12(9-19)14(15)17(16-13)6-3-7-18/h2,4-5,8-9,18H,3,6-7,15H2,1H3
InChIKeyBOTBBXZZPWWSLC-UHFFFAOYSA-N
XLogP1.34
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid
CID 82360578
5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde
CID 82360396
5-amino-3-(2,4-dimethoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde
CID 82360872
5-amino-1-butyl-3-(furan-2-yl)pyrazole-4-carbaldehyde
CID 82360768
2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 82271855
5-amino-3-(4-ethoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 82360546
5-(3-methoxyphenyl)-1-methylpyrazole-4-carbaldehyde
CID 83821629
3-(3-methoxyphenyl)-1-methylpyrrole-2-carbaldehyde
CID 125456181
1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde
CID 82205339
ethyl 2-[4-ethyl-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate
CID 19587517
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107
ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate
CID 19587044

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde (CID 82360596) is 5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde is COc1cccc(-c2nn(CCCO)c(N)c2C=O)c1.
What is the InChIKey of 5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde?
The InChIKey is BOTBBXZZPWWSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-20-11-5-2-4-10(8-11)13-12(9-19)14(15)17(16-13)6-3-7-18/h2,4-5,8-9,18H,3,6-7,15H2,1H3.
What are the key properties of 5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde?
5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde has a molecular weight of 275.31 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 82360596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).