acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone

C20H27ClN4O4 — CID 172910277

IUPACacetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone
SMILESCC(=O)O.Cc1cc(C)n(C2CN(C(=O)c3ccc(Cl)cc3OCCCN)C2)n1
InChIInChI=1S/C18H23ClN4O2.C2H4O2/c1-12-8-13(2)23(21-12)15-10-22(11-15)18(24)16-5-4-14(19)9-17(16)25-7-3-6-20;1-2(3)4/h4-5,8-9,15H,3,6-7,10-11,20H2,1-2H3;1H3,(H,3,4)
InChIKeyBZUKCGOTGLYZTH-UHFFFAOYSA-N
MW422.91 g/mol
LogP2.67
Rot. Bonds6

About acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone

acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone (PubChem CID 172910277) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Nameacetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone
PubChem CID172910277
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Nameacetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone
SMILESCC(=O)O.Cc1cc(C)n(C2CN(C(=O)c3ccc(Cl)cc3OCCCN)C2)n1
InChIInChI=1S/C18H23ClN4O2.C2H4O2/c1-12-8-13(2)23(21-12)15-10-22(11-15)18(24)16-5-4-14(19)9-17(16)25-7-3-6-20;1-2(3)4/h4-5,8-9,15H,3,6-7,10-11,20H2,1-2H3;1H3,(H,3,4)
InChIKeyBZUKCGOTGLYZTH-UHFFFAOYSA-N
XLogP2.67
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone
CID 154906698
[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-pyridin-4-ylmethanone
CID 91788675
N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carboxamide
CID 122568828
[2-(3-aminopropoxy)-4-chlorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone
CID 118794900
(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671460
1-[2-(3-aminopropoxy)-4-chlorobenzoyl]-N-methylpiperidine-2-carboxamide
CID 118774005
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone
CID 118783454
2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-1-methyl-3-phenylmethoxypyridin-4-one
CID 156583523
2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
CID 119067669
2-(3-aminopropoxy)-4-chloro-N-methyl-N-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]benzamide
CID 119061351
2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
CID 135103123
[2-(3-aminopropoxy)-5-methoxyphenyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 118777830

Frequently Asked Questions

What is the IUPAC name of acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone?
The IUPAC name of acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone (CID 172910277) is acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone.
What is the SMILES notation for acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone?
The canonical SMILES for acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone is CC(=O)O.Cc1cc(C)n(C2CN(C(=O)c3ccc(Cl)cc3OCCCN)C2)n1.
What is the InChIKey of acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone?
The InChIKey is BZUKCGOTGLYZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2.C2H4O2/c1-12-8-13(2)23(21-12)15-10-22(11-15)18(24)16-5-4-14(19)9-17(16)25-7-3-6-20;1-2(3)4/h4-5,8-9,15H,3,6-7,10-11,20H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone?
acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone has a molecular weight of 422.91 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 172910277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).