3-(4-chloro-2-pyrazol-1-ylanilino)-2,2-dimethylpropan-1-ol

C14H18ClN3O — CID 156766989

IUPAC3-(4-chloro-2-pyrazol-1-ylanilino)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1ccc(Cl)cc1-n1cccn1
InChIInChI=1S/C14H18ClN3O/c1-14(2,10-19)9-16-12-5-4-11(15)8-13(12)18-7-3-6-17-18/h3-8,16,19H,9-10H2,1-2H3
InChIKeyIJDAUBIKSSSQAT-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.96
Rot. Bonds5

About 3-(4-chloro-2-pyrazol-1-ylanilino)-2,2-dimethylpropan-1-ol

3-(4-chloro-2-pyrazol-1-ylanilino)-2,2-dimethylpropan-1-ol (PubChem CID 156766989) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-(4-chloro-2-pyrazol-1-ylanilino)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(4-chloro-2-pyrazol-1-ylanilino)-2,2-dimethylpropan-1-ol
PubChem CID156766989
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name3-(4-chloro-2-pyrazol-1-ylanilino)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1ccc(Cl)cc1-n1cccn1
InChIInChI=1S/C14H18ClN3O/c1-14(2,10-19)9-16-12-5-4-11(15)8-13(12)18-7-3-6-17-18/h3-8,16,19H,9-10H2,1-2H3
InChIKeyIJDAUBIKSSSQAT-UHFFFAOYSA-N
XLogP2.96
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-pyrazol-1-ylanilino)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(4-chloro-2-pyrazol-1-ylanilino)-2,2-dimethylpropan-1-ol (CID 156766989) is 3-(4-chloro-2-pyrazol-1-ylanilino)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(4-chloro-2-pyrazol-1-ylanilino)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(4-chloro-2-pyrazol-1-ylanilino)-2,2-dimethylpropan-1-ol is CC(C)(CO)CNc1ccc(Cl)cc1-n1cccn1.
What is the InChIKey of 3-(4-chloro-2-pyrazol-1-ylanilino)-2,2-dimethylpropan-1-ol?
The InChIKey is IJDAUBIKSSSQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-14(2,10-19)9-16-12-5-4-11(15)8-13(12)18-7-3-6-17-18/h3-8,16,19H,9-10H2,1-2H3.
What are the key properties of 3-(4-chloro-2-pyrazol-1-ylanilino)-2,2-dimethylpropan-1-ol?
3-(4-chloro-2-pyrazol-1-ylanilino)-2,2-dimethylpropan-1-ol has a molecular weight of 279.77 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-pyrazol-1-ylanilino)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 156766989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).