1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone

C18H23N5O — CID 97005374

IUPAC1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone
SMILESC[C@H](NCC(=O)N1CCC(c2ccccc2)=N1)[C@H](C)n1cccn1
InChIInChI=1S/C18H23N5O/c1-14(15(2)22-11-6-10-20-22)19-13-18(24)23-12-9-17(21-23)16-7-4-3-5-8-16/h3-8,10-11,14-15,19H,9,12-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyWCWVARCDKFDGQR-GJZGRUSLSA-N
MW325.42 g/mol
LogP2.06
Rot. Bonds6

About 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone

1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone (PubChem CID 97005374) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone.

Molecular Properties

Compound Name1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone
PubChem CID97005374
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone
SMILESC[C@H](NCC(=O)N1CCC(c2ccccc2)=N1)[C@H](C)n1cccn1
InChIInChI=1S/C18H23N5O/c1-14(15(2)22-11-6-10-20-22)19-13-18(24)23-12-9-17(21-23)16-7-4-3-5-8-16/h3-8,10-11,14-15,19H,9,12-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyWCWVARCDKFDGQR-GJZGRUSLSA-N
XLogP2.06
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone?
The IUPAC name of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone (CID 97005374) is 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone.
What is the SMILES notation for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone?
The canonical SMILES for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone is C[C@H](NCC(=O)N1CCC(c2ccccc2)=N1)[C@H](C)n1cccn1.
What is the InChIKey of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone?
The InChIKey is WCWVARCDKFDGQR-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H23N5O/c1-14(15(2)22-11-6-10-20-22)19-13-18(24)23-12-9-17(21-23)16-7-4-3-5-8-16/h3-8,10-11,14-15,19H,9,12-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone?
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone has a molecular weight of 325.42 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone is sourced from PubChem (CID 97005374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).