1-chloro-3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]propan-2-ol

C14H17Cl2N3O — CID 168639799

IUPAC1-chloro-3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]propan-2-ol
SMILESCc1nn(-c2ccc(NCC(O)CCl)cc2)c(C)c1Cl
InChIInChI=1S/C14H17Cl2N3O/c1-9-14(16)10(2)19(18-9)12-5-3-11(4-6-12)17-8-13(20)7-15/h3-6,13,17,20H,7-8H2,1-2H3
InChIKeyIWGKBZDWKHRWOF-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.15
Rot. Bonds5

About 1-chloro-3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]propan-2-ol

1-chloro-3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]propan-2-ol (PubChem CID 168639799) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-chloro-3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]propan-2-ol
PubChem CID168639799
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-chloro-3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]propan-2-ol
SMILESCc1nn(-c2ccc(NCC(O)CCl)cc2)c(C)c1Cl
InChIInChI=1S/C14H17Cl2N3O/c1-9-14(16)10(2)19(18-9)12-5-3-11(4-6-12)17-8-13(20)7-15/h3-6,13,17,20H,7-8H2,1-2H3
InChIKeyIWGKBZDWKHRWOF-UHFFFAOYSA-N
XLogP3.15
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanol
CID 62130370
N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]pentanamide
CID 35281504
4-chloro-1-[4-(chloromethyl)-3-methylphenyl]-3,5-dimethylpyrazole
CID 55038842
4-chloro-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1-methylpyrazole-3-carboxamide
CID 35532568
1-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]propan-2-ol
CID 168636409
1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 35281421
2-chloro-N'-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanimidamide
CID 169368579
3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558013
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780
3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol
CID 168595828
1-anilino-3-chloropropan-2-ol
CID 3640254
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502089

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]propan-2-ol (CID 168639799) is 1-chloro-3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]propan-2-ol is Cc1nn(-c2ccc(NCC(O)CCl)cc2)c(C)c1Cl.
What is the InChIKey of 1-chloro-3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]propan-2-ol?
The InChIKey is IWGKBZDWKHRWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-9-14(16)10(2)19(18-9)12-5-3-11(4-6-12)17-8-13(20)7-15/h3-6,13,17,20H,7-8H2,1-2H3.
What are the key properties of 1-chloro-3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]propan-2-ol?
1-chloro-3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]propan-2-ol has a molecular weight of 314.22 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]propan-2-ol is sourced from PubChem (CID 168639799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).