3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one

C20H18ClN5O — CID 176907097

IUPAC3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one
SMILESCc1[nH]ncc1C#CCN1C(=O)c2ccccc2C1Cc1c(Cl)cnn1C
InChIInChI=1S/C20H18ClN5O/c1-13-14(11-22-24-13)6-5-9-26-18(10-19-17(21)12-23-25(19)2)15-7-3-4-8-16(15)20(26)27/h3-4,7-8,11-12,18H,9-10H2,1-2H3,(H,22,24)
InChIKeyVNSUMQTWYCDLMT-UHFFFAOYSA-N
MW379.85 g/mol
LogP2.90
Rot. Bonds3

About 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one

3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one (PubChem CID 176907097) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one
PubChem CID176907097
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one
SMILESCc1[nH]ncc1C#CCN1C(=O)c2ccccc2C1Cc1c(Cl)cnn1C
InChIInChI=1S/C20H18ClN5O/c1-13-14(11-22-24-13)6-5-9-26-18(10-19-17(21)12-23-25(19)2)15-7-3-4-8-16(15)20(26)27/h3-4,7-8,11-12,18H,9-10H2,1-2H3,(H,22,24)
InChIKeyVNSUMQTWYCDLMT-UHFFFAOYSA-N
XLogP2.90
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-propylamino]butyl]-4-phenylbenzamide
CID 52937777
US10112937, Example 437
CID 90456100
US10022354, Example 236
CID 121279611
[3-(2-methylphenyl)-1H-pyrazol-5-yl]-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 53560110
[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(1H-indazol-4-yl)methanone
CID 56779535
1H-indazol-4-yl-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72143617
2-[1-amino-3-(2-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
CID 71554878
2-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-2-methylpyrazol-3-yl)-3H-isoindol-1-one
CID 71554879
2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
CID 71555334
2-[2-amino-1-(4-fluorophenyl)ethyl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
CID 71555335
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
CID 71555555
5-(4-chloro-1-methyl-1H-pyrazol-5-yl)-2-[(1S)-1-(3-fluorobenzyl)-2-(methylamino)ethyl]isoindolin-1-one
CID 71555773

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one?
The IUPAC name of 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) is 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one?
The canonical SMILES for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one is Cc1[nH]ncc1C#CCN1C(=O)c2ccccc2C1Cc1c(Cl)cnn1C.
What is the InChIKey of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one?
The InChIKey is VNSUMQTWYCDLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-13-14(11-22-24-13)6-5-9-26-18(10-19-17(21)12-23-25(19)2)15-7-3-4-8-16(15)20(26)27/h3-4,7-8,11-12,18H,9-10H2,1-2H3,(H,22,24).
What are the key properties of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one?
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one has a molecular weight of 379.85 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one is sourced from PubChem (CID 176907097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).