2-[[cyclopropyl(pyridin-3-yl)methyl]amino]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C25H26N4O2 — CID 75455967

IUPAC2-[[cyclopropyl(pyridin-3-yl)methyl]amino]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CNC(c3cccnc3)C3CC3)C(c3ccco3)C2)cc1
InChIInChI=1S/C25H26N4O2/c1-17-6-8-18(9-7-17)21-14-22(23-5-3-13-31-23)29(28-21)24(30)16-27-25(19-10-11-19)20-4-2-12-26-15-20/h2-9,12-13,15,19,22,25,27H,10-11,14,16H2,1H3
InChIKeyPJUBRVCJUUJDIC-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.40
Rot. Bonds7

About 2-[[cyclopropyl(pyridin-3-yl)methyl]amino]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[[cyclopropyl(pyridin-3-yl)methyl]amino]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 75455967) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[[cyclopropyl(pyridin-3-yl)methyl]amino]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[[cyclopropyl(pyridin-3-yl)methyl]amino]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID75455967
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-[[cyclopropyl(pyridin-3-yl)methyl]amino]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CNC(c3cccnc3)C3CC3)C(c3ccco3)C2)cc1
InChIInChI=1S/C25H26N4O2/c1-17-6-8-18(9-7-17)21-14-22(23-5-3-13-31-23)29(28-21)24(30)16-27-25(19-10-11-19)20-4-2-12-26-15-20/h2-9,12-13,15,19,22,25,27H,10-11,14,16H2,1H3
InChIKeyPJUBRVCJUUJDIC-UHFFFAOYSA-N
XLogP4.40
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(pyridin-3-yl)methyl]amino]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[[cyclopropyl(pyridin-3-yl)methyl]amino]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 75455967) is 2-[[cyclopropyl(pyridin-3-yl)methyl]amino]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[[cyclopropyl(pyridin-3-yl)methyl]amino]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[[cyclopropyl(pyridin-3-yl)methyl]amino]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2=NN(C(=O)CNC(c3cccnc3)C3CC3)C(c3ccco3)C2)cc1.
What is the InChIKey of 2-[[cyclopropyl(pyridin-3-yl)methyl]amino]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is PJUBRVCJUUJDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-17-6-8-18(9-7-17)21-14-22(23-5-3-13-31-23)29(28-21)24(30)16-27-25(19-10-11-19)20-4-2-12-26-15-20/h2-9,12-13,15,19,22,25,27H,10-11,14,16H2,1H3.
What are the key properties of 2-[[cyclopropyl(pyridin-3-yl)methyl]amino]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-[[cyclopropyl(pyridin-3-yl)methyl]amino]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 414.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(pyridin-3-yl)methyl]amino]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 75455967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).