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

C14H17ClFN3O — CID 168639986

IUPAC1-chloro-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]propan-2-ol
SMILESCc1cc(C)n(-c2ccc(NCC(O)CCl)cc2F)n1
InChIInChI=1S/C14H17ClFN3O/c1-9-5-10(2)19(18-9)14-4-3-11(6-13(14)16)17-8-12(20)7-15/h3-6,12,17,20H,7-8H2,1-2H3
InChIKeyCFMWYOYOFLTJFI-UHFFFAOYSA-N
MW297.76 g/mol
LogP2.64
Rot. Bonds5

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

1-chloro-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]propan-2-ol (PubChem CID 168639986) has the molecular formula C14H17ClFN3O and a molecular weight of 297.76 g/mol. Its IUPAC name is 1-chloro-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]propan-2-ol
PubChem CID168639986
Molecular FormulaC14H17ClFN3O
Molecular Weight297.76 g/mol
Exact Mass297.10
IUPAC Name1-chloro-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]propan-2-ol
SMILESCc1cc(C)n(-c2ccc(NCC(O)CCl)cc2F)n1
InChIInChI=1S/C14H17ClFN3O/c1-9-5-10(2)19(18-9)14-4-3-11(6-13(14)16)17-8-12(20)7-15/h3-6,12,17,20H,7-8H2,1-2H3
InChIKeyCFMWYOYOFLTJFI-UHFFFAOYSA-N
XLogP2.64
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 52.64
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-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid
CID 168639938
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-hydroxy-2-phenylacetamide
CID 111536844
(2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylpentanamide
CID 119731557
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853
(2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylsulfanylbutanamide
CID 119293767
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-(2-methoxyethylamino)acetamide
CID 119731551
1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
CID 168636388
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119731550
N-[1-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 55949531
1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol
CID 168636994
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 51085319
1-cyclopropyl-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-1-(2-hydroxyethyl)urea
CID 110896865

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]propan-2-ol (CID 168639986) is 1-chloro-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]propan-2-ol is Cc1cc(C)n(-c2ccc(NCC(O)CCl)cc2F)n1.
What is the InChIKey of 1-chloro-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]propan-2-ol?
The InChIKey is CFMWYOYOFLTJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O/c1-9-5-10(2)19(18-9)14-4-3-11(6-13(14)16)17-8-12(20)7-15/h3-6,12,17,20H,7-8H2,1-2H3.
What are the key properties of 1-chloro-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]propan-2-ol?
1-chloro-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]propan-2-ol has a molecular weight of 297.76 g/mol, XLogP of 2.64, 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-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]propan-2-ol is sourced from PubChem (CID 168639986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).