3-chloro-4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]aniline

C18H17Cl2N3O — CID 141302640

IUPAC3-chloro-4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]aniline
SMILESCC(C)Oc1ccc(-c2cc(-c3ccc(N)cc3Cl)[nH]n2)cc1Cl
InChIInChI=1S/C18H17Cl2N3O/c1-10(2)24-18-6-3-11(7-15(18)20)16-9-17(23-22-16)13-5-4-12(21)8-14(13)19/h3-10H,21H2,1-2H3,(H,22,23)
InChIKeyOSFHXNXLPUUKNL-UHFFFAOYSA-N
MW362.26 g/mol
LogP5.42
Rot. Bonds4

About 3-chloro-4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]aniline

3-chloro-4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]aniline (PubChem CID 141302640) has the molecular formula C18H17Cl2N3O and a molecular weight of 362.26 g/mol. Its IUPAC name is 3-chloro-4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]aniline
PubChem CID141302640
Molecular FormulaC18H17Cl2N3O
Molecular Weight362.26 g/mol
Exact Mass361.07
IUPAC Name3-chloro-4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]aniline
SMILESCC(C)Oc1ccc(-c2cc(-c3ccc(N)cc3Cl)[nH]n2)cc1Cl
InChIInChI=1S/C18H17Cl2N3O/c1-10(2)24-18-6-3-11(7-15(18)20)16-9-17(23-22-16)13-5-4-12(21)8-14(13)19/h3-10H,21H2,1-2H3,(H,22,23)
InChIKeyOSFHXNXLPUUKNL-UHFFFAOYSA-N
XLogP5.42
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.26
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]aniline?
The IUPAC name of 3-chloro-4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]aniline (CID 141302640) is 3-chloro-4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]aniline?
The canonical SMILES for 3-chloro-4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]aniline is CC(C)Oc1ccc(-c2cc(-c3ccc(N)cc3Cl)[nH]n2)cc1Cl.
What is the InChIKey of 3-chloro-4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]aniline?
The InChIKey is OSFHXNXLPUUKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O/c1-10(2)24-18-6-3-11(7-15(18)20)16-9-17(23-22-16)13-5-4-12(21)8-14(13)19/h3-10H,21H2,1-2H3,(H,22,23).
What are the key properties of 3-chloro-4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]aniline?
3-chloro-4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]aniline has a molecular weight of 362.26 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]aniline is sourced from PubChem (CID 141302640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).