N-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine

C24H27F3N4O — CID 123780885

IUPACN-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine
SMILESCCn1nc(-c2cccc(C3(CNCCCC(F)(F)F)CC3)c2)cc1Oc1ccncc1
InChIInChI=1S/C24H27F3N4O/c1-2-31-22(32-20-7-13-28-14-8-20)16-21(30-31)18-5-3-6-19(15-18)23(10-11-23)17-29-12-4-9-24(25,26)27/h3,5-8,13-16,29H,2,4,9-12,17H2,1H3
InChIKeyHNNGPOMMEVQXPU-UHFFFAOYSA-N
MW444.50 g/mol
LogP5.72
Rot. Bonds10

About N-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine

N-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 123780885) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is N-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID123780885
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC NameN-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine
SMILESCCn1nc(-c2cccc(C3(CNCCCC(F)(F)F)CC3)c2)cc1Oc1ccncc1
InChIInChI=1S/C24H27F3N4O/c1-2-31-22(32-20-7-13-28-14-8-20)16-21(30-31)18-5-3-6-19(15-18)23(10-11-23)17-29-12-4-9-24(25,26)27/h3,5-8,13-16,29H,2,4,9-12,17H2,1H3
InChIKeyHNNGPOMMEVQXPU-UHFFFAOYSA-N
XLogP5.72
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine (CID 123780885) is N-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine is CCn1nc(-c2cccc(C3(CNCCCC(F)(F)F)CC3)c2)cc1Oc1ccncc1.
What is the InChIKey of N-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is HNNGPOMMEVQXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O/c1-2-31-22(32-20-7-13-28-14-8-20)16-21(30-31)18-5-3-6-19(15-18)23(10-11-23)17-29-12-4-9-24(25,26)27/h3,5-8,13-16,29H,2,4,9-12,17H2,1H3.
What are the key properties of N-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine?
N-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 444.50 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 123780885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).