5-chloro-2-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]aniline

C16H20ClN3O — CID 171916733

IUPAC5-chloro-2-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]aniline
SMILESCc1cc(-c2cnn(CC3CCOCC3)c2)c(Cl)cc1N
InChIInChI=1S/C16H20ClN3O/c1-11-6-14(15(17)7-16(11)18)13-8-19-20(10-13)9-12-2-4-21-5-3-12/h6-8,10,12H,2-5,9,18H2,1H3
InChIKeyXMVHSXOBZXDZLH-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.52
Rot. Bonds3

About 5-chloro-2-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]aniline

5-chloro-2-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]aniline (PubChem CID 171916733) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name5-chloro-2-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]aniline
PubChem CID171916733
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name5-chloro-2-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]aniline
SMILESCc1cc(-c2cnn(CC3CCOCC3)c2)c(Cl)cc1N
InChIInChI=1S/C16H20ClN3O/c1-11-6-14(15(17)7-16(11)18)13-8-19-20(10-13)9-12-2-4-21-5-3-12/h6-8,10,12H,2-5,9,18H2,1H3
InChIKeyXMVHSXOBZXDZLH-UHFFFAOYSA-N
XLogP3.52
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.52
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 5-chloro-2-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]aniline?
The IUPAC name of 5-chloro-2-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]aniline (CID 171916733) is 5-chloro-2-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 5-chloro-2-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]aniline?
The canonical SMILES for 5-chloro-2-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]aniline is Cc1cc(-c2cnn(CC3CCOCC3)c2)c(Cl)cc1N.
What is the InChIKey of 5-chloro-2-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]aniline?
The InChIKey is XMVHSXOBZXDZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-11-6-14(15(17)7-16(11)18)13-8-19-20(10-13)9-12-2-4-21-5-3-12/h6-8,10,12H,2-5,9,18H2,1H3.
What are the key properties of 5-chloro-2-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]aniline?
5-chloro-2-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]aniline has a molecular weight of 305.81 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 171916733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).