3-chloro-N-(3-methoxy-2-methylpropyl)-2-pyrazol-1-ylaniline

C14H18ClN3O — CID 116501170

IUPAC3-chloro-N-(3-methoxy-2-methylpropyl)-2-pyrazol-1-ylaniline
SMILESCOCC(C)CNc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C14H18ClN3O/c1-11(10-19-2)9-16-13-6-3-5-12(15)14(13)18-8-4-7-17-18/h3-8,11,16H,9-10H2,1-2H3
InChIKeySFQNLQXTPNNHLH-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.22
Rot. Bonds6

About 3-chloro-N-(3-methoxy-2-methylpropyl)-2-pyrazol-1-ylaniline

3-chloro-N-(3-methoxy-2-methylpropyl)-2-pyrazol-1-ylaniline (PubChem CID 116501170) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-chloro-N-(3-methoxy-2-methylpropyl)-2-pyrazol-1-ylaniline.

Molecular Properties

Compound Name3-chloro-N-(3-methoxy-2-methylpropyl)-2-pyrazol-1-ylaniline
PubChem CID116501170
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name3-chloro-N-(3-methoxy-2-methylpropyl)-2-pyrazol-1-ylaniline
SMILESCOCC(C)CNc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C14H18ClN3O/c1-11(10-19-2)9-16-13-6-3-5-12(15)14(13)18-8-4-7-17-18/h3-8,11,16H,9-10H2,1-2H3
InChIKeySFQNLQXTPNNHLH-UHFFFAOYSA-N
XLogP3.22
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-methoxy-2-methylpropyl)-2-pyrazol-1-ylaniline?
The IUPAC name of 3-chloro-N-(3-methoxy-2-methylpropyl)-2-pyrazol-1-ylaniline (CID 116501170) is 3-chloro-N-(3-methoxy-2-methylpropyl)-2-pyrazol-1-ylaniline.
What is the SMILES notation for 3-chloro-N-(3-methoxy-2-methylpropyl)-2-pyrazol-1-ylaniline?
The canonical SMILES for 3-chloro-N-(3-methoxy-2-methylpropyl)-2-pyrazol-1-ylaniline is COCC(C)CNc1cccc(Cl)c1-n1cccn1.
What is the InChIKey of 3-chloro-N-(3-methoxy-2-methylpropyl)-2-pyrazol-1-ylaniline?
The InChIKey is SFQNLQXTPNNHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-11(10-19-2)9-16-13-6-3-5-12(15)14(13)18-8-4-7-17-18/h3-8,11,16H,9-10H2,1-2H3.
What are the key properties of 3-chloro-N-(3-methoxy-2-methylpropyl)-2-pyrazol-1-ylaniline?
3-chloro-N-(3-methoxy-2-methylpropyl)-2-pyrazol-1-ylaniline has a molecular weight of 279.77 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methoxy-2-methylpropyl)-2-pyrazol-1-ylaniline is sourced from PubChem (CID 116501170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).