3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one

C19H21ClN4O4 — CID 176906927

IUPAC3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1CC1c2ccccc2C(=O)N1CC1CC(O)(C[N+](=O)[O-])C1
InChIInChI=1S/C19H21ClN4O4/c1-22-17(15(20)9-21-22)6-16-13-4-2-3-5-14(13)18(25)23(16)10-12-7-19(26,8-12)11-24(27)28/h2-5,9,12,16,26H,6-8,10-11H2,1H3
InChIKeyYDNBDBYHCZGCJK-UHFFFAOYSA-N
MW404.85 g/mol
LogP2.23
Rot. Bonds6

About 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one

3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one (PubChem CID 176906927) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one
PubChem CID176906927
Molecular FormulaC19H21ClN4O4
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC Name3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1CC1c2ccccc2C(=O)N1CC1CC(O)(C[N+](=O)[O-])C1
InChIInChI=1S/C19H21ClN4O4/c1-22-17(15(20)9-21-22)6-16-13-4-2-3-5-14(13)18(25)23(16)10-12-7-19(26,8-12)11-24(27)28/h2-5,9,12,16,26H,6-8,10-11H2,1H3
InChIKeyYDNBDBYHCZGCJK-UHFFFAOYSA-N
XLogP2.23
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-oxo-5,7-diazaspiro[3.4]octan-2-yl)methyl]-3H-isoindol-1-one
CID 176906877
2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176906706
2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176907155
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one
CID 176906755
(3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
CID 176907075
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
CID 176907217
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one
CID 176907097
2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176906702
2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176906637
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one
CID 176907115
2-[[1-[(3-chloro-1-methyl-6-oxo-2-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176906681
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,3-dimethyl-1H-isoindole
CID 176906590

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one (CID 176906927) is 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one is Cn1ncc(Cl)c1CC1c2ccccc2C(=O)N1CC1CC(O)(C[N+](=O)[O-])C1.
What is the InChIKey of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one?
The InChIKey is YDNBDBYHCZGCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c1-22-17(15(20)9-21-22)6-16-13-4-2-3-5-14(13)18(25)23(16)10-12-7-19(26,8-12)11-24(27)28/h2-5,9,12,16,26H,6-8,10-11H2,1H3.
What are the key properties of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one?
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one has a molecular weight of 404.85 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 176906927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).