2-[(3-chloro-2-pyrazol-1-ylanilino)methyl]-2-ethylbutan-1-ol

C16H22ClN3O — CID 81400366

IUPAC2-[(3-chloro-2-pyrazol-1-ylanilino)methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C16H22ClN3O/c1-3-16(4-2,12-21)11-18-14-8-5-7-13(17)15(14)20-10-6-9-19-20/h5-10,18,21H,3-4,11-12H2,1-2H3
InChIKeyKQKYRHPAGUAWOU-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.74
Rot. Bonds7

About 2-[(3-chloro-2-pyrazol-1-ylanilino)methyl]-2-ethylbutan-1-ol

2-[(3-chloro-2-pyrazol-1-ylanilino)methyl]-2-ethylbutan-1-ol (PubChem CID 81400366) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-[(3-chloro-2-pyrazol-1-ylanilino)methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[(3-chloro-2-pyrazol-1-ylanilino)methyl]-2-ethylbutan-1-ol
PubChem CID81400366
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name2-[(3-chloro-2-pyrazol-1-ylanilino)methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C16H22ClN3O/c1-3-16(4-2,12-21)11-18-14-8-5-7-13(17)15(14)20-10-6-9-19-20/h5-10,18,21H,3-4,11-12H2,1-2H3
InChIKeyKQKYRHPAGUAWOU-UHFFFAOYSA-N
XLogP3.74
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-pyrazol-1-ylanilino)methyl]-2-ethylbutan-1-ol?
The IUPAC name of 2-[(3-chloro-2-pyrazol-1-ylanilino)methyl]-2-ethylbutan-1-ol (CID 81400366) is 2-[(3-chloro-2-pyrazol-1-ylanilino)methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[(3-chloro-2-pyrazol-1-ylanilino)methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[(3-chloro-2-pyrazol-1-ylanilino)methyl]-2-ethylbutan-1-ol is CCC(CC)(CO)CNc1cccc(Cl)c1-n1cccn1.
What is the InChIKey of 2-[(3-chloro-2-pyrazol-1-ylanilino)methyl]-2-ethylbutan-1-ol?
The InChIKey is KQKYRHPAGUAWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-3-16(4-2,12-21)11-18-14-8-5-7-13(17)15(14)20-10-6-9-19-20/h5-10,18,21H,3-4,11-12H2,1-2H3.
What are the key properties of 2-[(3-chloro-2-pyrazol-1-ylanilino)methyl]-2-ethylbutan-1-ol?
2-[(3-chloro-2-pyrazol-1-ylanilino)methyl]-2-ethylbutan-1-ol has a molecular weight of 307.82 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-pyrazol-1-ylanilino)methyl]-2-ethylbutan-1-ol is sourced from PubChem (CID 81400366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).