1-[(3R)-5-(3-methylphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one

C25H30N4O3 — CID 99802515

IUPAC1-[(3R)-5-(3-methylphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one
SMILESCc1cccc(C2=NN(C(=O)CCN3CCC[C@H](C)C3)[C@@H](c3ccccc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C25H30N4O3/c1-18-7-5-9-20(15-18)22-16-24(21-10-3-4-11-23(21)29(31)32)28(26-22)25(30)12-14-27-13-6-8-19(2)17-27/h3-5,7,9-11,15,19,24H,6,8,12-14,16-17H2,1-2H3/t19-,24+/m0/s1
InChIKeyUDGIZZYVUDTVBX-YADARESESA-N
MW434.54 g/mol
LogP4.70
Rot. Bonds6

About 1-[(3R)-5-(3-methylphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one

1-[(3R)-5-(3-methylphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one (PubChem CID 99802515) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[(3R)-5-(3-methylphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-5-(3-methylphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one
PubChem CID99802515
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name1-[(3R)-5-(3-methylphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one
SMILESCc1cccc(C2=NN(C(=O)CCN3CCC[C@H](C)C3)[C@@H](c3ccccc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C25H30N4O3/c1-18-7-5-9-20(15-18)22-16-24(21-10-3-4-11-23(21)29(31)32)28(26-22)25(30)12-14-27-13-6-8-19(2)17-27/h3-5,7,9-11,15,19,24H,6,8,12-14,16-17H2,1-2H3/t19-,24+/m0/s1
InChIKeyUDGIZZYVUDTVBX-YADARESESA-N
XLogP4.70
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(3-methylphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R)-5-(3-methylphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one (CID 99802515) is 1-[(3R)-5-(3-methylphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-5-(3-methylphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-5-(3-methylphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one is Cc1cccc(C2=NN(C(=O)CCN3CCC[C@H](C)C3)[C@@H](c3ccccc3[N+](=O)[O-])C2)c1.
What is the InChIKey of 1-[(3R)-5-(3-methylphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The InChIKey is UDGIZZYVUDTVBX-YADARESESA-N. The full InChI is InChI=1S/C25H30N4O3/c1-18-7-5-9-20(15-18)22-16-24(21-10-3-4-11-23(21)29(31)32)28(26-22)25(30)12-14-27-13-6-8-19(2)17-27/h3-5,7,9-11,15,19,24H,6,8,12-14,16-17H2,1-2H3/t19-,24+/m0/s1.
What are the key properties of 1-[(3R)-5-(3-methylphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
1-[(3R)-5-(3-methylphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one has a molecular weight of 434.54 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(3-methylphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 99802515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).