N-methyl-5-propan-2-yl-1H-pyrazol-4-amine;2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbaldehyde

C18H21F3N6O2 — CID 163400130

IUPACN-methyl-5-propan-2-yl-1H-pyrazol-4-amine;2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbaldehyde
SMILESCNc1cn[nH]c1C(C)C.O=Cc1coc(-c2ccnc(NCC(F)(F)F)c2)n1
InChIInChI=1S/C11H8F3N3O2.C7H13N3/c12-11(13,14)6-16-9-3-7(1-2-15-9)10-17-8(4-18)5-19-10;1-5(2)7-6(8-3)4-9-10-7/h1-5H,6H2,(H,15,16);4-5,8H,1-3H3,(H,9,10)
InChIKeySFFDGISCJCAZTH-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.10
Rot. Bonds6

About N-methyl-5-propan-2-yl-1H-pyrazol-4-amine;2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbaldehyde

N-methyl-5-propan-2-yl-1H-pyrazol-4-amine;2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbaldehyde (PubChem CID 163400130) has the molecular formula C18H21F3N6O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is N-methyl-5-propan-2-yl-1H-pyrazol-4-amine;2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound NameN-methyl-5-propan-2-yl-1H-pyrazol-4-amine;2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbaldehyde
PubChem CID163400130
Molecular FormulaC18H21F3N6O2
Molecular Weight410.40 g/mol
Exact Mass410.17
IUPAC NameN-methyl-5-propan-2-yl-1H-pyrazol-4-amine;2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbaldehyde
SMILESCNc1cn[nH]c1C(C)C.O=Cc1coc(-c2ccnc(NCC(F)(F)F)c2)n1
InChIInChI=1S/C11H8F3N3O2.C7H13N3/c12-11(13,14)6-16-9-3-7(1-2-15-9)10-17-8(4-18)5-19-10;1-5(2)7-6(8-3)4-9-10-7/h1-5H,6H2,(H,15,16);4-5,8H,1-3H3,(H,9,10)
InChIKeySFFDGISCJCAZTH-UHFFFAOYSA-N
XLogP4.10
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-propan-2-yl-1H-pyrazol-4-amine;2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbaldehyde?
The IUPAC name of N-methyl-5-propan-2-yl-1H-pyrazol-4-amine;2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbaldehyde (CID 163400130) is N-methyl-5-propan-2-yl-1H-pyrazol-4-amine;2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for N-methyl-5-propan-2-yl-1H-pyrazol-4-amine;2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for N-methyl-5-propan-2-yl-1H-pyrazol-4-amine;2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbaldehyde is CNc1cn[nH]c1C(C)C.O=Cc1coc(-c2ccnc(NCC(F)(F)F)c2)n1.
What is the InChIKey of N-methyl-5-propan-2-yl-1H-pyrazol-4-amine;2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbaldehyde?
The InChIKey is SFFDGISCJCAZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2.C7H13N3/c12-11(13,14)6-16-9-3-7(1-2-15-9)10-17-8(4-18)5-19-10;1-5(2)7-6(8-3)4-9-10-7/h1-5H,6H2,(H,15,16);4-5,8H,1-3H3,(H,9,10).
What are the key properties of N-methyl-5-propan-2-yl-1H-pyrazol-4-amine;2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbaldehyde?
N-methyl-5-propan-2-yl-1H-pyrazol-4-amine;2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbaldehyde has a molecular weight of 410.40 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-propan-2-yl-1H-pyrazol-4-amine;2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 163400130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).