5-chloro-N-(oxan-4-ylmethyl)-2-pyrazol-1-ylaniline

C15H18ClN3O — CID 62386523

IUPAC5-chloro-N-(oxan-4-ylmethyl)-2-pyrazol-1-ylaniline
SMILESClc1ccc(-n2cccn2)c(NCC2CCOCC2)c1
InChIInChI=1S/C15H18ClN3O/c16-13-2-3-15(19-7-1-6-18-19)14(10-13)17-11-12-4-8-20-9-5-12/h1-3,6-7,10,12,17H,4-5,8-9,11H2
InChIKeyGJTXHZNVXHPKKU-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.36
Rot. Bonds4

About 5-chloro-N-(oxan-4-ylmethyl)-2-pyrazol-1-ylaniline

5-chloro-N-(oxan-4-ylmethyl)-2-pyrazol-1-ylaniline (PubChem CID 62386523) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 5-chloro-N-(oxan-4-ylmethyl)-2-pyrazol-1-ylaniline.

Molecular Properties

Compound Name5-chloro-N-(oxan-4-ylmethyl)-2-pyrazol-1-ylaniline
PubChem CID62386523
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name5-chloro-N-(oxan-4-ylmethyl)-2-pyrazol-1-ylaniline
SMILESClc1ccc(-n2cccn2)c(NCC2CCOCC2)c1
InChIInChI=1S/C15H18ClN3O/c16-13-2-3-15(19-7-1-6-18-19)14(10-13)17-11-12-4-8-20-9-5-12/h1-3,6-7,10,12,17H,4-5,8-9,11H2
InChIKeyGJTXHZNVXHPKKU-UHFFFAOYSA-N
XLogP3.36
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(oxan-4-ylmethyl)-2-pyrazol-1-ylaniline?
The IUPAC name of 5-chloro-N-(oxan-4-ylmethyl)-2-pyrazol-1-ylaniline (CID 62386523) is 5-chloro-N-(oxan-4-ylmethyl)-2-pyrazol-1-ylaniline.
What is the SMILES notation for 5-chloro-N-(oxan-4-ylmethyl)-2-pyrazol-1-ylaniline?
The canonical SMILES for 5-chloro-N-(oxan-4-ylmethyl)-2-pyrazol-1-ylaniline is Clc1ccc(-n2cccn2)c(NCC2CCOCC2)c1.
What is the InChIKey of 5-chloro-N-(oxan-4-ylmethyl)-2-pyrazol-1-ylaniline?
The InChIKey is GJTXHZNVXHPKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c16-13-2-3-15(19-7-1-6-18-19)14(10-13)17-11-12-4-8-20-9-5-12/h1-3,6-7,10,12,17H,4-5,8-9,11H2.
What are the key properties of 5-chloro-N-(oxan-4-ylmethyl)-2-pyrazol-1-ylaniline?
5-chloro-N-(oxan-4-ylmethyl)-2-pyrazol-1-ylaniline has a molecular weight of 291.78 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(oxan-4-ylmethyl)-2-pyrazol-1-ylaniline is sourced from PubChem (CID 62386523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).