1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol

C16H22FN3O — CID 111487943

IUPAC1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol
SMILESCC(O)CN(Cc1ccn(-c2ccc(F)cc2)n1)C(C)C
InChIInChI=1S/C16H22FN3O/c1-12(2)19(10-13(3)21)11-15-8-9-20(18-15)16-6-4-14(17)5-7-16/h4-9,12-13,21H,10-11H2,1-3H3
InChIKeyNVZBANDUHVSOCJ-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.60
Rot. Bonds6

About 1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol

1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol (PubChem CID 111487943) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol
PubChem CID111487943
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol
SMILESCC(O)CN(Cc1ccn(-c2ccc(F)cc2)n1)C(C)C
InChIInChI=1S/C16H22FN3O/c1-12(2)19(10-13(3)21)11-15-8-9-20(18-15)16-6-4-14(17)5-7-16/h4-9,12-13,21H,10-11H2,1-3H3
InChIKeyNVZBANDUHVSOCJ-UHFFFAOYSA-N
XLogP2.60
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol?
The IUPAC name of 1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol (CID 111487943) is 1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol?
The canonical SMILES for 1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol is CC(O)CN(Cc1ccn(-c2ccc(F)cc2)n1)C(C)C.
What is the InChIKey of 1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol?
The InChIKey is NVZBANDUHVSOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-12(2)19(10-13(3)21)11-15-8-9-20(18-15)16-6-4-14(17)5-7-16/h4-9,12-13,21H,10-11H2,1-3H3.
What are the key properties of 1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol?
1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol has a molecular weight of 291.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol is sourced from PubChem (CID 111487943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).