azetidin-1-yl-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone;formic acid

C20H30N6O5 — CID 155879868

IUPACazetidin-1-yl-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone;formic acid
SMILESCc1cc(CN2CCC(C(=O)N3CCC3)(n3cccn3)CC2)n(C)n1.O=CO.O=CO
InChIInChI=1S/C18H26N6O.2CH2O2/c1-15-13-16(21(2)20-15)14-22-11-5-18(6-12-22,24-10-3-7-19-24)17(25)23-8-4-9-23;2*2-1-3/h3,7,10,13H,4-6,8-9,11-12,14H2,1-2H3;2*1H,(H,2,3)
InChIKeyNQRIFVWGTRXOEX-UHFFFAOYSA-N
MW434.50 g/mol
LogP0.55
Rot. Bonds4

About azetidin-1-yl-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone;formic acid

azetidin-1-yl-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone;formic acid (PubChem CID 155879868) has the molecular formula C20H30N6O5 and a molecular weight of 434.50 g/mol. Its IUPAC name is azetidin-1-yl-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone;formic acid.

Molecular Properties

Compound Nameazetidin-1-yl-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone;formic acid
PubChem CID155879868
Molecular FormulaC20H30N6O5
Molecular Weight434.50 g/mol
Exact Mass434.23
IUPAC Nameazetidin-1-yl-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone;formic acid
SMILESCc1cc(CN2CCC(C(=O)N3CCC3)(n3cccn3)CC2)n(C)n1.O=CO.O=CO
InChIInChI=1S/C18H26N6O.2CH2O2/c1-15-13-16(21(2)20-15)14-22-11-5-18(6-12-22,24-10-3-7-19-24)17(25)23-8-4-9-23;2*2-1-3/h3,7,10,13H,4-6,8-9,11-12,14H2,1-2H3;2*1H,(H,2,3)
InChIKeyNQRIFVWGTRXOEX-UHFFFAOYSA-N
XLogP0.55
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

azetidin-1-yl-[4-pyrazol-1-yl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;formic acid
CID 155879962
azetidin-1-yl-[1-[(5-methylthiophen-2-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone
CID 155872661
azetidin-1-yl-[4-pyrazol-1-yl-1-(pyridin-2-ylmethyl)piperidin-4-yl]methanone
CID 155873362
azetidin-1-yl-(1-ethylsulfonyl-4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 155873377
azetidin-1-yl-(1-methylsulfonyl-4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 155879258
[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-(4-ethylphenyl)methanone
CID 155877979
(E)-1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 155872921
2-[8-[(2,5-dimethylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide
CID 97409287
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone
CID 166313321
1-(2,5-dimethylpyrazol-3-yl)-3-(1-methoxycyclobutyl)propan-2-one
CID 103558858
1-[4-(azetidine-1-carbonyl)-4-pyrazol-1-ylpiperidin-1-yl]-2-thiophen-3-ylethanone
CID 155877859
(4-ethyl-4-methylpiperidin-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
CID 120930116

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone;formic acid?
The IUPAC name of azetidin-1-yl-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone;formic acid (CID 155879868) is azetidin-1-yl-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone;formic acid.
What is the SMILES notation for azetidin-1-yl-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone;formic acid?
The canonical SMILES for azetidin-1-yl-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone;formic acid is Cc1cc(CN2CCC(C(=O)N3CCC3)(n3cccn3)CC2)n(C)n1.O=CO.O=CO.
What is the InChIKey of azetidin-1-yl-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone;formic acid?
The InChIKey is NQRIFVWGTRXOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.2CH2O2/c1-15-13-16(21(2)20-15)14-22-11-5-18(6-12-22,24-10-3-7-19-24)17(25)23-8-4-9-23;2*2-1-3/h3,7,10,13H,4-6,8-9,11-12,14H2,1-2H3;2*1H,(H,2,3).
What are the key properties of azetidin-1-yl-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone;formic acid?
azetidin-1-yl-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone;formic acid has a molecular weight of 434.50 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-pyrazol-1-ylpiperidin-4-yl]methanone;formic acid is sourced from PubChem (CID 155879868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).