1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine

C14H24ClF2N3O — CID 103150042

IUPAC1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
SMILESCCCNC(CCOCC(F)F)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C14H24ClF2N3O/c1-4-6-18-12(5-7-21-9-13(16)17)14-11(15)8-19-20(14)10(2)3/h8,10,12-13,18H,4-7,9H2,1-3H3
InChIKeyGWLDKRGTTRDXOU-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.83
Rot. Bonds10

About 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine (PubChem CID 103150042) has the molecular formula C14H24ClF2N3O and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
PubChem CID103150042
Molecular FormulaC14H24ClF2N3O
Molecular Weight323.82 g/mol
Exact Mass323.16
IUPAC Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
SMILESCCCNC(CCOCC(F)F)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C14H24ClF2N3O/c1-4-6-18-12(5-7-21-9-13(16)17)14-11(15)8-19-20(14)10(2)3/h8,10,12-13,18H,4-7,9H2,1-3H3
InChIKeyGWLDKRGTTRDXOU-UHFFFAOYSA-N
XLogP3.83
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-propylpentan-1-amine
CID 114657470
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propoxyethanamine
CID 114649102
N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine
CID 114653705
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3,3-dimethyl-N-propylbutan-1-amine
CID 114651928
3-(2,2-difluoroethoxy)-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 103149818
[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-ethoxypropyl]hydrazine
CID 105336873
1-(4-chloro-1-ethylpyrazol-5-yl)-3-propoxy-N-propylpropan-1-amine
CID 105183176
N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylethyl]propan-1-amine
CID 114647090
1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148778
1-(2-chlorophenyl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
CID 103149984
N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-(oxolan-3-yl)ethyl]propan-1-amine
CID 114660266
1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-N-propylbutan-1-amine
CID 114653419

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine?
The IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine (CID 103150042) is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine.
What is the SMILES notation for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine?
The canonical SMILES for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine is CCCNC(CCOCC(F)F)c1c(Cl)cnn1C(C)C.
What is the InChIKey of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine?
The InChIKey is GWLDKRGTTRDXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClF2N3O/c1-4-6-18-12(5-7-21-9-13(16)17)14-11(15)8-19-20(14)10(2)3/h8,10,12-13,18H,4-7,9H2,1-3H3.
What are the key properties of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine?
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine has a molecular weight of 323.82 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine is sourced from PubChem (CID 103150042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).