4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline

C14H17N3O — CID 63328036

IUPAC4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline
SMILESNc1ccc(-c2cnn(CC3CCCO3)c2)cc1
InChIInChI=1S/C14H17N3O/c15-13-5-3-11(4-6-13)12-8-16-17(9-12)10-14-2-1-7-18-14/h3-6,8-9,14H,1-2,7,10,15H2
InChIKeySNPPWSRJHIAVPW-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.31
Rot. Bonds3

About 4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline

4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline (PubChem CID 63328036) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline
PubChem CID63328036
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline
SMILESNc1ccc(-c2cnn(CC3CCCO3)c2)cc1
InChIInChI=1S/C14H17N3O/c15-13-5-3-11(4-6-13)12-8-16-17(9-12)10-14-2-1-7-18-14/h3-6,8-9,14H,1-2,7,10,15H2
InChIKeySNPPWSRJHIAVPW-UHFFFAOYSA-N
XLogP2.31
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline?
The IUPAC name of 4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline (CID 63328036) is 4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline?
The canonical SMILES for 4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline is Nc1ccc(-c2cnn(CC3CCCO3)c2)cc1.
What is the InChIKey of 4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline?
The InChIKey is SNPPWSRJHIAVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c15-13-5-3-11(4-6-13)12-8-16-17(9-12)10-14-2-1-7-18-14/h3-6,8-9,14H,1-2,7,10,15H2.
What are the key properties of 4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline?
4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline has a molecular weight of 243.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 63328036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).