3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one

C18H17ClN6O — CID 176907217

IUPAC3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1CC1c2ccccc2C(=O)N1C/C=C/c1cn[nH]n1
InChIInChI=1S/C18H17ClN6O/c1-24-17(15(19)11-21-24)9-16-13-6-2-3-7-14(13)18(26)25(16)8-4-5-12-10-20-23-22-12/h2-7,10-11,16H,8-9H2,1H3,(H,20,22,23)/b5-4+
InChIKeyGMTUEJXYAOQGRW-SNAWJCMRSA-N
MW368.83 g/mol
LogP2.64
Rot. Bonds5

About 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one

3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one (PubChem CID 176907217) has the molecular formula C18H17ClN6O and a molecular weight of 368.83 g/mol. Its IUPAC name is 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
PubChem CID176907217
Molecular FormulaC18H17ClN6O
Molecular Weight368.83 g/mol
Exact Mass368.12
IUPAC Name3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1CC1c2ccccc2C(=O)N1C/C=C/c1cn[nH]n1
InChIInChI=1S/C18H17ClN6O/c1-24-17(15(19)11-21-24)9-16-13-6-2-3-7-14(13)18(26)25(16)8-4-5-12-10-20-23-22-12/h2-7,10-11,16H,8-9H2,1H3,(H,20,22,23)/b5-4+
InChIKeyGMTUEJXYAOQGRW-SNAWJCMRSA-N
XLogP2.64
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.83
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[(2-bromo-4-methyl-3-pyridinyl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
CID 176906527
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
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one
CID 176906755
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
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one
CID 176907115
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one
CID 176906927
2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3H-isoindol-1-one
CID 176907094
2-(2H-benzotriazol-5-ylmethyl)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one
CID 176906564
2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one
CID 176906576
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-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-5-methoxy-2-methylpyrazol-3-yl)methyl]-3H-isoindol-1-one
CID 176906887

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one?
The IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one (CID 176907217) is 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one?
The canonical SMILES for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one is Cn1ncc(Cl)c1CC1c2ccccc2C(=O)N1C/C=C/c1cn[nH]n1.
What is the InChIKey of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one?
The InChIKey is GMTUEJXYAOQGRW-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H17ClN6O/c1-24-17(15(19)11-21-24)9-16-13-6-2-3-7-14(13)18(26)25(16)8-4-5-12-10-20-23-22-12/h2-7,10-11,16H,8-9H2,1H3,(H,20,22,23)/b5-4+.
What are the key properties of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one?
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one has a molecular weight of 368.83 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one is sourced from PubChem (CID 176907217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).